General Information of the Compound
Compound ID
CP0134204
Compound Name
(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
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Synonyms
(3E)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene
(Z)-2-Chloro-N,N-dimethylthioxanthene-.DELTA.(sup9),(sup.gamma.)-propylamine
(Z)-2-Chloro-N,N-dimethylthioxanthene-delta(sup 9,gamma)-propylamine
(alpha.-2-Chloro-9-.omega.-dimethylamino-propylamine)thioxanthene
2-Chloro-9-[.omega.-(dimethylamino)propylidene]thioxanthene
2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene
2-Chloro-N,N-dimethylthioxanthene-.delta.(sup 9), .gamma.-propylamine
3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine
3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
Alpha-Chlorprothixene
Chloroprothixene
Chlorprothixen
Chlorprothixene
Chlorprothixene (JAN/USAN/INN)
Chlorprothixene [USAN:INN:BAN:JAN]
Chlorprothixenum
Chlorprothixenum [INN-Latin]
Chlorprothixine
Chlorprotixen
Chlorprotixene
Chlorprotixine
Chlothixen
Cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene
Cis-Chlorprothixene
Clorprotisene
Clorprotisene [DCIT]
Clorprotixeno
Clorprotixeno [INN-Spanish]
Cloxan, Taractan, Truxal, Chlorprothixene
Iaractan
MK 184
N 714
N 714C
N-714
NCI56378
Paxyl
Rentovet
Ro 4-0403
Ro-4-0403;Trans(E)-Chlorprothixen
Tactaran
Taractan
Taractan (TN)
Tarasan
Tardan
Thioxanthene-delta9,gamma-propylamine, 2-chloro-N,N-dimethyl-, (Z)-(8CI)
Traquilan
Trictal
Truxal
Truxal (TN)
Truxaletten
Truxil
Vetacalm
{3-[2-Chloro-thioxanthen-(9Z)-ylidene]-propyl}-dimethyl-amine
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Structure
Formula
C18H18ClNS
Molecular Weight
315.869
Canonical SMILES
CN(C)CC\C=C1\c2ccccc2Sc2ccc(Cl)cc12
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InChI
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/b14-7-
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InChIKey
WSPOMRSOLSGNFJ-AUWJEWJLSA-N
CAS
113-59-7
Physicochemical Property
logP
5.188
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 667467
SID: 14950525
ChEMBL ID
CHEMBL908
DrugBank ID
DB01239
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 18 nM
   TI
   LI
   LO
   TS
Protein ID: PT01169, D(1B) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2.96 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 4.56 nM
   TI
   LI
   LO
   TS
Protein ID: PT01206, Histamine H1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3.75 nM
   TI
   LI
   LO
   TS
Protein ID: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03795, Solute carrier family 22 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 77800 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Chlorprothixene )
Drug Name Chlorprothixene
Indication
Psychotic disorder
Approved
Target(s)
Dopamine D2 receptor (D2R)
Antagonist