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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (14) Show 14 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:47 UTC

HMDB ID

HMDB0014915

Secondary Accession Numbers

HMDB14915

Metabolite Identification

Common Name

Propiomazine

Description

Propiomazine, also known as largon, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. This may explain the lack of extrapyramidal effects. Propiomazine does not appear to block dopamine within the tubero-infundibular tract, explaining the lower incidence of hyperprolactinemia than with typical antipsychotic agents or risperidone. Propiomazine is a very strong basic compound (based on its pKa). In humans, propiomazine is involved in propiomazine h1-antihistamine action. It is used to treat insomnia, and to produce sleepiness or drowsiness and to relieve anxiety before or during surgery or other procedures and in combination with analgetics also during labor. Propiomazine's antipsychotic effect is due to antagonism at dopamine and serotonin type 2 receptors, with greater activity at serotonin 5-HT2 receptors than at dopamine type-2 receptors. Propiomazine (Largon, Propavan, Indorm, Serentin, Dorevane, Dorevan) is an antihistamine blocking H1 receptors. Propiomazine is a potentially toxic compound. Propiomazine is a phenothiazine, but is not used as a neuroleptic because it does not block dopamine receptors well. Propiomazine is an antagonist at types 1, 2, and 4 dopamine receptors, serotonin (5-HT) receptor types 2A and 2C, muscarinic receptors 1 through 5, alpha(1)-receptors, and histamine H1-receptors. Drowsiness is a usual side effect.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0014915
     RDKit          3D
Propiomazine
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5689   -2.8823   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -1.4999    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -1.4327   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -2.4082   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.1959    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.8849    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    2.0357    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    2.1195    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.0717   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -0.0900   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    1.1229   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.0414   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -0.9034    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.4291    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -2.0688   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -2.9505    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -1.7023   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.2835   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    2.2257   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

777
  Mrv0541 02231215002D          

 24 26  0  0  1  0            999 V2000
    3.6957   -1.9664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014915

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3

> <INCHI_KEY>
UVOIBTBFPOZKGP-UHFFFAOYSA-N

> <FORMULA>
C20H24N2OS

> <MOLECULAR_WEIGHT>
340.482

> <EXACT_MASS>
340.16093409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61994442818065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.545754217333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.642541283536723

> <JCHEM_PKA_STRONGEST_BASIC>
8.317651802144145

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.53460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiomazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014915
     RDKit          3D
Propiomazine
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5689   -2.8823   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -1.4999    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -1.4327   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -2.4082   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.1959    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.8849    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    2.0357    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    2.1195    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.0717   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -0.0900   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    1.1229   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.0414   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -0.9034    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.4291    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -2.0688   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -2.9505    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -1.7023   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.2835   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    2.2257   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    3.3195   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    4.4978    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    4.5872    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    3.4804    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3825    5.5198    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 777                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       6.899  -3.671   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      12.112   0.801   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       6.899  -0.714   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       5.618   2.983   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.618   1.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.899   0.765   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.179  -1.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.618  -1.453   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.338   0.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.179  -2.931   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.618  -2.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.501  -0.662   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.297  -0.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.338   3.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.899   3.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.841  -1.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.501  -3.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.297  -3.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.841  -2.962   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.957  -1.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.957  -2.962   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.118  -0.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.401  -1.412   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.679  -0.668   0.000  0.00  0.00           C+0
CONECT    1   10   11                                                       
CONECT    2   22                                                            
CONECT    3    6    7    8                                                  
CONECT    4    5   14   15                                                  
CONECT    5    4    6    9                                                  
CONECT    6    3    5                                                       
CONECT    7    3   10   12                                                  
CONECT    8    3   11   13                                                  
CONECT    9    5                                                            
CONECT   10    1    7   17                                                  
CONECT   11    1    8   18                                                  
CONECT   12    7   16                                                       
CONECT   13    8   20                                                       
CONECT   14    4                                                            
CONECT   15    4                                                            
CONECT   16   12   19   22                                                  
CONECT   17   10   19                                                       
CONECT   18   11   21                                                       
CONECT   19   16   17                                                       
CONECT   20   13   21                                                       
CONECT   21   18   20                                                       
CONECT   22    2   16   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0014915
HETATM    1  C1  UNL     1       5.569  -2.882  -0.075  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.052  -1.500   0.261  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.619  -1.433  -0.112  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.014  -2.408  -0.613  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.895  -0.196   0.114  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.547   0.885   0.666  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.817   2.036   0.858  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.497   2.120   0.519  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.802   1.072  -0.033  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.564  -0.090  -0.221  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.567   1.123  -0.408  1.00  0.00           N  
HETATM   12  C10 UNL     1      -1.204  -0.041  -0.947  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.939  -0.903   0.015  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.040  -1.429   1.101  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.408  -2.069  -0.745  1.00  0.00           N  
HETATM   16  C13 UNL     1      -3.191  -2.950   0.078  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.163  -1.702  -1.907  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.399   2.284  -0.256  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.744   2.226  -0.647  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.571   3.319  -0.507  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.102   4.498   0.021  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.789   4.587   0.415  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.986   3.480   0.263  1.00  0.00           C  
HETATM   24  S1  UNL     1       0.707   3.669   0.814  1.00  0.00           S  
HETATM   25  H1  UNL     1       4.890  -3.603   0.453  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.598  -3.031  -1.158  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.566  -2.986   0.361  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.585  -0.741  -0.377  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.182  -1.230   1.309  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.587   0.786   0.922  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.374   2.861   1.296  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.141  -0.974  -0.649  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.818   0.302  -1.830  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.462  -0.745  -1.442  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.790  -0.414   0.533  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.528  -0.614   1.669  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.314  -2.189   0.768  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.641  -1.958   1.899  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.553  -3.683   0.611  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.917  -3.545  -0.531  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.833  -2.376   0.793  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.725  -2.615  -2.229  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.898  -0.900  -1.743  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.526  -1.432  -2.777  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.156   1.307  -1.059  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.603   3.209  -0.830  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.760   5.356   0.129  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.382   5.520   0.843  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   24
CONECT    9   10   10   11
CONECT   10   32
CONECT   11   12   18
CONECT   12   13   33   34
CONECT   13   14   15   35
CONECT   14   36   37   38
CONECT   15   16   17
CONECT   16   39   40   41
CONECT   17   42   43   44
CONECT   18   19   19   23
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24
END

HMDB0014915
     RDKit          3D
Propiomazine
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5689   -2.8823   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -1.4999    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -1.4327   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -2.4082   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -0.1959    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.8849    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    2.0357    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    2.1195    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.0717   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -0.0900   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    1.1229   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -0.0414   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -0.9034    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.4291    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -2.0688   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -2.9505    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -1.7023   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.2835   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    2.2257   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    3.3195   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    4.4978    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    4.5872    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    3.4804    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    3.6691    0.8143 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -3.6029    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -3.0305   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658   -2.9859    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -0.7407   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -1.2301    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.7862    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    2.8613    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.9740   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    0.3024   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.7447   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.4137    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -0.6139    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -2.1895    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -1.9576    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -3.6835    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -3.5445   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -2.3762    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -2.6153   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -0.9000   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -1.4320   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    1.3068   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    3.2088   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    5.3564    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    5.5198    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 10  5  1  0
 23 18  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-(2-Dimethylaminopropyl)-2-propionylphenothiazine	ChEBI
2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine	ChEBI
3-Propionyl-10-dimethylaminoisopropylphenothiazine	ChEBI
Propiomazina	ChEBI
Propiomazinum	ChEBI
Largon	HMDB

Chemical Formula

C₂₀H₂₄N₂OS

Average Molecular Weight

340.482

Monoisotopic Molecular Weight

340.16093409

IUPAC Name

1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one

Traditional Name

propiomazine

CAS Registry Number

362-29-8

SMILES

CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1

InChI Identifier

InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3

InChI Key

UVOIBTBFPOZKGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
Aryl alkyl ketone
Aryl ketone
Para-thiazine
Benzenoid
Ketone
Tertiary amine
Tertiary aliphatic amine
Thioether
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:8491 )
tertiary amino compound (CHEBI:8491 )
aromatic ketone (CHEBI:8491 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014915)

Source

Exogenous

Exogenous (HMDB: HMDB0014915)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Propiomazine H1-Antihistamine Action (PathBank: SMP0062625)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.007 g/L	Not Available
LogP	4.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.007 g/L	ALOGPS
logP	4.53	ALOGPS
logP	4.55	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	8.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.53 m³·mol⁻¹	ChemAxon
Polarizability	38.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.828	31661259
DarkChem	[M-H]-	178.082	31661259
DeepCCS	[M+H]+	183.048	30932474
DeepCCS	[M-H]-	180.69	30932474
DeepCCS	[M-2H]-	214.626	30932474
DeepCCS	[M+Na]+	189.853	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.5	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.4	32859911
AllCCS	[M+HCOO]-	186.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.08 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3719 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	53.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1411.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	99.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	366.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	464.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	535.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1004.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	342.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1015.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	375.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propiomazine	CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1	3858.3	Standard polar	33892256
Propiomazine	CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1	2741.6	Standard non polar	33892256
Propiomazine	CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1	2765.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Propiomazine EI-B (Non-derivatized)	splash10-00di-9100000000-976e369803cbbc61ad7a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Propiomazine EI-B (Non-derivatized)	splash10-00di-9100000000-976e369803cbbc61ad7a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propiomazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-9032000000-8ac8d90dc51b6244aecf	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propiomazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-9220000000-31dfa9c2a3e2a6046ef7	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 10V, Positive-QTOF	splash10-0006-3129000000-8a45d39e43f3fcf55fd4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 20V, Positive-QTOF	splash10-000j-9082000000-53493e52601db97df35b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 40V, Positive-QTOF	splash10-0079-9410000000-7fe35b6626b933c91bbb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 10V, Negative-QTOF	splash10-000i-0009000000-feea6c99c610382d5059	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 20V, Negative-QTOF	splash10-004i-1893000000-516b36aec603eac0bc93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 40V, Negative-QTOF	splash10-0pba-9870000000-ff2d57285ef106d3c73f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 10V, Positive-QTOF	splash10-0006-0019000000-fe1a7766d0ed20f6cd54	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 20V, Positive-QTOF	splash10-000l-9043000000-fb6cfea0a368597116dd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 40V, Positive-QTOF	splash10-000i-9240000000-9f301a72de3beafb7b1f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 10V, Negative-QTOF	splash10-000i-0019000000-f17a13bc04340efdfe2f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 20V, Negative-QTOF	splash10-014u-1094000000-7053530da24323a19772	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiomazine 40V, Negative-QTOF	splash10-0fvl-0290000000-cc131874e5924b29218c	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Propiomazine H1-Antihistamine Action		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00777	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00777	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00777

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4771

KEGG Compound ID

C07405

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propiomazine

METLIN ID

Not Available

PubChem Compound

4940

PDB ID

Not Available

ChEBI ID

8491

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 14 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. D(2) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD2
Uniprot ID:: P14416
Molecular weight:: 50618.9

References

Enzyme Details

2. D(4) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:: DRD4
Uniprot ID:: P21917
Molecular weight:: 48359.9

References

Enzyme Details

3. 5-hydroxytryptamine receptor 2A

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system. This receptor is involved in tracheal smooth muscle contraction, bronchoconstriction, and control of aldosterone production
Gene Name:: HTR2A
Uniprot ID:: P28223
Molecular weight:: 52602.6

References

Enzyme Details

4. 5-hydroxytryptamine receptor 2C

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:: HTR2C
Uniprot ID:: P28335
Molecular weight:: 51820.7

References

Enzyme Details

5. Histamine H1 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system
Gene Name:: HRH1
Uniprot ID:: P35367
Molecular weight:: 55783.6

References

Enzyme Details

6. Alpha-1A adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:: ADRA1A
Uniprot ID:: P35348
Molecular weight:: 51486.0

References

Enzyme Details

7. Alpha-1B adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: ADRA1B
Uniprot ID:: P35368
Molecular weight:: 56835.4

References

Enzyme Details

8. Alpha-1D adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its effect through the influx of extracellular calcium
Gene Name:: ADRA1D
Uniprot ID:: P25100
Molecular weight:: 60462.2

References

Enzyme Details

9. Muscarinic acetylcholine receptor M3

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Enzyme Details

10. D(1A) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase
Gene Name:: DRD1
Uniprot ID:: P21728
Molecular weight:: 49292.8

References

Only showing the first 10 proteins. There are 14 proteins in total.

Show all enzymes and transporters

Showing metabocard for Propiomazine (HMDB0014915)

MOL for HMDB0014915 (Propiomazine)

3D MOL for HMDB0014915 (Propiomazine)

3D SDF for HMDB0014915 (Propiomazine)

3D-SDF for HMDB0014915 (Propiomazine)

PDB for HMDB0014915 (Propiomazine)

3D PDB for HMDB0014915 (Propiomazine)

SMILES for HMDB0014915 (Propiomazine)

INCHI for HMDB0014915 (Propiomazine)

Structure for HMDB0014915 (Propiomazine)

3D Structure for HMDB0014915 (Propiomazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References

References

References

References

References