THIOTHIXENE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 7318FJ13YJ
EPA CompTox DTXSID2091542

Structure

InChI Key GFBKORZTTCHDGY-UWVJOHFNSA-N
Smiles CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChI
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29N3O2S2
Molecular Weight 443.64
AlogP 3.47
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 43.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Dopamine D2 receptor antagonist ANTAGONIST PubMed PubMed PubMed PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 42.3
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 72.97-115.76
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 42.3
Cricetulus griseus
- - - - 72.97-115.76

Target Conservation

Protein: Dopamine D2 receptor
Description: D(2) dopamine receptor
Organism : Homo sapiens
P14416 ENSG00000149295
Protein: Serotonin 2a (5-HT2a) receptor
Description: 5-hydroxytryptamine receptor 2A
Organism : Homo sapiens
P28223 ENSG00000102468

Cross References

Resources Reference
ChEBI 9571
ChEMBL CHEMBL1201
DrugBank DB01623
DrugCentral 2639
FDA SRS 7318FJ13YJ
Human Metabolome Database HMDB0015560
Guide to Pharmacology 212
PharmGKB PA451669
PubChem 941651
SureChEMBL SCHEMBL34305
ZINC ZINC000030690433
CONTENTS