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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (12)transporters (1) Show 13 proteins XML

enzymes (12)transporters (1) Show 13 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015369

Secondary Accession Numbers

HMDB15369

Metabolite Identification

Common Name

Chlorprothixene

Description

Chlorprothixene is only found in individuals that have used or taken this drug. It is a typical antipsychotic drug of the thioxanthene (tricyclic) class. Chlorprothixene exerts strong blocking effects by blocking the 5-HT2 D1, D2, D3, histamine H1, muscarinic and alpha1 adrenergic receptors. Chlorprothixene blocks postsynaptic mesolimbic dopaminergic D1 and D2 receptors in the brain; depresses the release of hypothalamic and hypophyseal hormones and is believed to depress the reticular activating system thus affecting basal metabolism, body temperature, wakefulness, vasomotor tone, and emesis.

Structure

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

HMDB0015369
     RDKit          3D
Chlorprothixene
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.3008   -0.8516    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.0402    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    0.9311   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.9691   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.2994   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    0.3828   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.1497   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.9637   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -2.1033   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -3.2489   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -3.3336   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -2.2200   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -1.0796   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.2883   -0.2904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.4271    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    2.4373    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    3.3974    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    3.3463    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    4.5390    2.7697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.2864    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.3058    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.4721    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.4564    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.2022    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    0.9892   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.7381   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.9514   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.7468    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.4146   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.8465   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.6304   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    1.2526    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.1529   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -4.0852   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -4.2446   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -2.2637   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.4528    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    4.1959    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    2.2929    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  7  1  0
 13  8  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
M  END


  Mrv0541 01191410032D          

 22 24  0  0  0  0            999 V2000
    9.0291  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291  -11.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4581  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4581  -11.7577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870  -11.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160  -10.1076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4581   -9.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   -8.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291   -7.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291   -6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725   -8.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0015369

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3

> <INCHI_KEY>
WSPOMRSOLSGNFJ-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNS

> <MOLECULAR_WEIGHT>
315.86

> <EXACT_MASS>
315.084847978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.851375481735936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]dimethylamine

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.065966363

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738430992246

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.65789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorprothixene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015369
     RDKit          3D
Chlorprothixene
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.3008   -0.8516    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.0402    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    0.9311   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.9691   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.2994   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    0.3828   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.1497   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.9637   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -2.1033   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -3.2489   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -3.3336   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -2.2200   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -1.0796   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.2883   -0.2904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.4271    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    2.4373    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    3.3974    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    3.3463    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    4.5390    2.7697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.2864    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.3058    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.4721    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.4564    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.2022    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    0.9892   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.7381   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.9514   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.7468    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.4146   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.8465   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.6304   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    1.2526    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.1529   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -4.0852   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -4.2446   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -2.2637   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.4528    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    4.1959    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    2.2929    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  7  1  0
 13  8  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 19-JAN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JAN-14         0                                  
HETATM    1  C   UNK     0      16.854 -18.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.521 -19.638   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.521 -21.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.854 -21.948   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.188 -21.178   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.188 -19.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.522 -18.868   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      19.522 -21.948   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      20.855 -21.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.855 -19.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.189 -18.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.189 -21.948   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.523 -21.178   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.523 -19.638   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      24.857 -18.868   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      19.522 -17.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.188 -16.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.188 -15.018   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      16.854 -14.248   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.854 -12.708   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.521 -15.018   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      20.855 -16.558   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   16                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    7   11    9                                                  
CONECT   11   10   14                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   11   13   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0015369
HETATM    1  C1  UNL     1       4.301  -0.852   1.075  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.247  -0.040   0.444  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.922   0.931  -0.377  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.454  -0.969  -0.340  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.321  -0.299  -1.059  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.336   0.383  -0.233  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.933   0.150  -0.028  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.652  -0.964  -0.637  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.950  -2.103  -1.011  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.595  -3.249  -1.465  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.953  -3.334  -1.569  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.645  -2.220  -1.199  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.019  -1.080  -0.751  1.00  0.00           C  
HETATM   14  S1  UNL     1      -4.059   0.288  -0.290  1.00  0.00           S  
HETATM   15  C13 UNL     1      -3.037   1.427   0.610  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.716   2.437   1.258  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.981   3.397   1.924  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.612   3.346   1.941  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -0.642   4.539   2.770  1.00  0.00          CL  
HETATM   20  C17 UNL     1      -0.976   2.286   1.260  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.658   1.306   0.583  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.717  -1.472   0.244  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.901  -1.456   1.896  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.150  -0.202   1.403  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.027   0.989  -0.150  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.854   0.738  -1.455  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.535   1.951  -0.092  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.115  -1.747   0.337  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.136  -1.415  -1.091  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.981  -0.847  -1.916  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.824   0.630  -1.624  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.786   1.253   0.349  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.103  -2.153  -0.860  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.957  -4.085  -1.737  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.389  -4.245  -1.927  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.728  -2.264  -1.272  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.795   2.453   1.229  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.504   4.196   2.437  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.089   2.293   1.323  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    7   32
CONECT    7    8   21
CONECT    8    9    9   13
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   20   21   21   39
END

HMDB0015369
     RDKit          3D
Chlorprothixene
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.3008   -0.8516    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.0402    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    0.9311   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -0.9691   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.2994   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    0.3828   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.1497   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.9637   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -2.1033   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -3.2489   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -3.3336   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -2.2200   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -1.0796   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.2883   -0.2904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.4271    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    2.4373    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    3.3974    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    3.3463    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    4.5390    2.7697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.2864    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.3058    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -1.4721    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.4564    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.2022    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    0.9892   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.7381   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.9514   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.7468    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.4146   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.8465   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.6304   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    1.2526    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.1529   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -4.0852   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -4.2446   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -2.2637   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.4528    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    4.1959    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    2.2929    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  7  1  0
 13  8  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alpha-Chlorprothixene	ChEBI
Chlorprothixen	ChEBI
Chlorprothixenum	ChEBI
Chlorprothixine	ChEBI
Chlorprotixen	ChEBI
Chlorprotixene	ChEBI
Chlorprotixine	ChEBI
Chlothixen	ChEBI
Clorprotixeno	ChEBI
a-Chlorprothixene	Generator
Α-chlorprothixene	Generator
Chloroprothixene	HMDB
cis-Chlorprothixene	HMDB

Chemical Formula

C₁₈H₁₈ClNS

Average Molecular Weight

315.86

Monoisotopic Molecular Weight

315.084847978

IUPAC Name

[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]dimethylamine

Traditional Name

chlorprothixene

CAS Registry Number

113-59-7

SMILES

[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2

InChI Identifier

InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3

InChI Key

WSPOMRSOLSGNFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiopyrans

Sub Class

1-benzothiopyrans

Direct Parent

Thioxanthenes

Alternative Parents

Substituents

Thioxanthene
Diarylthioether
Aryl thioether
Aryl chloride
Aryl halide
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Thioether
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amine (CHEBI:3651 )
thioxanthenes (CHEBI:3651 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015369)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	97.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00037 g/L	Not Available
LogP	5.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	170.1	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	5.42	ALOGPS
logP	5.07	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.66 m³·mol⁻¹	ChemAxon
Polarizability	35.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	168.816	30932474
DeepCCS	[M-H]-	166.458	30932474
DeepCCS	[M-2H]-	199.344	30932474
DeepCCS	[M+Na]+	174.909	30932474
AllCCS	[M+H]+	170.3	32859911
AllCCS	[M+H-H2O]+	167.0	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	172.8	32859911
AllCCS	[M+HCOO]-	172.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorprothixene	[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2	3426.2	Standard polar	33892256
Chlorprothixene	[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2	2469.9	Standard non polar	33892256
Chlorprothixene	[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2	2485.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorprothixene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9141000000-a255fe02bf54679c244c	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorprothixene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorprothixene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 10V, Positive-QTOF	splash10-014i-0039000000-168becd0e5466111ccfe	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 20V, Positive-QTOF	splash10-00xr-5195000000-6e5732b797c5a9486658	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 40V, Positive-QTOF	splash10-0cfr-7960000000-2c538753d3054b90ff9a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 10V, Negative-QTOF	splash10-03di-0019000000-a1743d1d17667134489f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 20V, Negative-QTOF	splash10-03di-1029000000-787c812f5a4ba12e8d3c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 40V, Negative-QTOF	splash10-054o-5090000000-6b5145b6878c2a8e60d4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 10V, Positive-QTOF	splash10-014i-0029000000-a00d12aceae6b3285ae6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 20V, Positive-QTOF	splash10-014i-0069000000-d4fb2701e28b340b322c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 40V, Positive-QTOF	splash10-0a4l-1190000000-7635146eedb0ace426ab	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 10V, Negative-QTOF	splash10-03di-0009000000-e39233c143c85e784a98	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 20V, Negative-QTOF	splash10-03di-1049000000-de44800dc9166cf94dbc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorprothixene 40V, Negative-QTOF	splash10-0ab9-2090000000-86da4a0bc425759d0598	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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 DB01239	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01239	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

DB01239

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

580848

KEGG Compound ID

C07953

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chlorprothixene

METLIN ID

Not Available

PubChem Compound

667466

PDB ID

Not Available

ChEBI ID

3651

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 13 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

Froimowitz M, Cody V: Biologically active conformers of phenothiazines and thioxanthenes. Further evidence for a ligand model of dopamine D2 receptor antagonists. J Med Chem. 1993 Jul 23;36(15):2219-27. [PubMed:8101879 ]
Fux M, Belmaker RH: A controlled comparative study of chlorprothixene vs. haloperidol in chronic schizophrenia. Isr J Psychiatry Relat Sci. 1991;28(1):37-40. [PubMed:1830565 ]
von Coburg Y, Kottke T, Weizel L, Ligneau X, Stark H: Potential utility of histamine H3 receptor antagonist pharmacophore in antipsychotics. Bioorg Med Chem Lett. 2009 Jan 15;19(2):538-42. doi: 10.1016/j.bmcl.2008.09.012. Epub 2008 Sep 7. [PubMed:19091563 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

2. 5-hydroxytryptamine receptor 2B

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:: HTR2B
Uniprot ID:: P41595
Molecular weight:: 54297.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

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

Antkiewicz-Michaluk L: The influence of chronic treatment with antidepressant neuroleptics on the central serotonin system. Pol J Pharmacol Pharm. 1986 Jul-Aug;38(4):359-70. [PubMed:3774629 ]
Wander TJ, Nelson A, Okazaki H, Richelson E: Antagonism by neuroleptics of serotonin 5-HT1A and 5-HT2 receptors of normal human brain in vitro. Eur J Pharmacol. 1987 Nov 10;143(2):279-82. [PubMed:2891550 ]

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

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

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

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

6. D(3) 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. Promotes cell proliferation
Gene Name:: DRD3
Uniprot ID:: P35462
Molecular weight:: 44224.3

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Fux M, Belmaker RH: A controlled comparative study of chlorprothixene vs. haloperidol in chronic schizophrenia. Isr J Psychiatry Relat Sci. 1991;28(1):37-40. [PubMed:1830565 ]

Enzyme Details

7. 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

Cusack B, Nelson A, Richelson E: Binding of antidepressants to human brain receptors: focus on newer generation compounds. Psychopharmacology (Berl). 1994 May;114(4):559-65. [PubMed:7855217 ]

Enzyme Details

8. 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

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Fux M, Belmaker RH: A controlled comparative study of chlorprothixene vs. haloperidol in chronic schizophrenia. Isr J Psychiatry Relat Sci. 1991;28(1):37-40. [PubMed:1830565 ]

Enzyme Details

9. Muscarinic acetylcholine receptor M1

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:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Cusack B, Nelson A, Richelson E: Binding of antidepressants to human brain receptors: focus on newer generation compounds. Psychopharmacology (Berl). 1994 May;114(4):559-65. [PubMed:7855217 ]

Enzyme Details

10. Muscarinic acetylcholine receptor M2

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 adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Cusack B, Nelson A, Richelson E: Binding of antidepressants to human brain receptors: focus on newer generation compounds. Psychopharmacology (Berl). 1994 May;114(4):559-65. [PubMed:7855217 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Mahar Doan KM, Humphreys JE, Webster LO, Wring SA, Shampine LJ, Serabjit-Singh CJ, Adkison KK, Polli JW: Passive permeability and P-glycoprotein-mediated efflux differentiate central nervous system (CNS) and non-CNS marketed drugs. J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37. [PubMed:12438524 ]

Only showing the first 10 proteins. There are 13 proteins in total.

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Showing metabocard for Chlorprothixene (HMDB0015369)

MOL for HMDB0015369 (Chlorprothixene)

3D MOL for HMDB0015369 (Chlorprothixene)

3D SDF for HMDB0015369 (Chlorprothixene)

3D-SDF for HMDB0015369 (Chlorprothixene)

PDB for HMDB0015369 (Chlorprothixene)

3D PDB for HMDB0015369 (Chlorprothixene)

SMILES for HMDB0015369 (Chlorprothixene)

INCHI for HMDB0015369 (Chlorprothixene)

Structure for HMDB0015369 (Chlorprothixene)

3D Structure for HMDB0015369 (Chlorprothixene)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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Transporters

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