KEGG   DRUG: Thiothixene hydrochlorideHelp
Entry
D02612                      Drug                                   

Name
Thiothixene hydrochloride (USP);
Thiothixene dihydrochloride dihydrate;
Tiotixene dihydrochloride;
Thiothixene hydrochloride (TN)
Formula
C23H29N3O2S2. 2HCl. 2H2O
Exact mass
551.1446
Mol weight
552.5777
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01478  Dopamine antagonist
  DG01473  Dopamine D1-receptor antagonist
  DG01474  Dopamine D2-receptor antagonist
Remark
ATC code: N05AF04
Chemical structure group: DG00895
Product (DG00895): D00374<US>
Efficacy
Antipsychotic, Dopamine receptor antagonist
Comment
Thioxanthene derivative
Target
DRD1 [HSA:1812] [KO:K04144]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Drug interaction
Structure map
map07028  Antipsychotics
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AF Thioxanthene derivatives
     N05AF04 Tiotixene
      D02612  Thiothixene hydrochloride (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D02612  Thiothixene hydrochloride (USP)
    DRD2
     D02612  Thiothixene hydrochloride (USP)
BRITE hierarchy
Other DBs
CAS: 22189-31-7
PubChem: 17396782
ChEMBL: CHEMBL3989824
LigandBox: D02612
KCF data Show

ATOM        34
            1   C8x C    12.6879  -20.4060
            2   C8x C    12.6879  -21.8087
            3   C8x C    13.9027  -22.5100
            4   C8y C    15.1175  -21.8087
            5   C8y C    15.1175  -20.4060
            6   C8x C    13.9027  -19.7046
            7   S2x S    16.3322  -22.5100
            8   C8y C    17.5470  -21.8087
            9   C8y C    17.5470  -20.4060
            10  C8y C    16.3322  -19.7046
            11  C8x C    18.7618  -22.5100
            12  C8x C    19.9765  -21.8087
            13  C8y C    19.9765  -20.4060
            14  C8x C    18.7618  -19.7046
            15  C2b C    16.3322  -18.3019
            16  C1b C    17.5491  -17.5994
            17  C1b C    17.5491  -16.1967
            18  N1y N    18.7469  -15.5050
            19  C1x C    19.9374  -16.1924
            20  C1x C    21.1522  -15.4910
            21  N1y N    21.1522  -14.0883
            22  C1x C    19.9616  -13.4009
            23  C1x C    18.7469  -14.1023
            24  C1a C    22.3809  -13.3787
            25  S4a S    21.1954  -19.7023
            26  N1c N    22.3952  -20.3952
            27  C1a C    23.5837  -19.7089
            28  C1a C    22.3953  -21.8084
            29  O3c O    22.1872  -18.7104
            30  O3c O    20.2035  -18.7104
            31  X   Cl   28.3993  -17.9546
            32  O0  O    28.9100  -20.6500
            33  X   Cl   28.3993  -17.9546
            34  O0  O    28.9100  -20.6500
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   13  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 1
            32   25  29 2
            33   25  30 2
BRACKET     1    26.7400  -18.7600   26.7400  -16.9400
            1    29.3300  -16.9400   29.3300  -18.7600
            1  2
 ORIGINAL  1   31
 REPEAT    1   33
            2    26.6700  -21.4900   26.6700  -19.8100
            2    29.6800  -19.8100   29.6800  -21.4900
            2  2
 ORIGINAL  2   32
 REPEAT    2   34

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