Structure

InChI Key KLBQZWRITKRQQV-UHFFFAOYSA-N
Smiles CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChI
InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N2S2
Molecular Weight 370.59
AlogP 5.89
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 6.48
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
D2-like dopamine receptor antagonist ANTAGONIST ISBN DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 750 - - 63.5
Homo sapiens
- 33.2-363.08 - 8-869 21.5-95
Mus musculus
- 7.43-12.72 - - 60
Rattus norvegicus
- 2-80 369 - 15

Target Conservation

Protein: Serotonin 2a (5-HT2a) receptor

Description: 5-hydroxytryptamine receptor 2A

Organism : Homo sapiens

P28223 ENSG00000102468
Protein: Serotonin 2c (5-HT2c) receptor

Description: 5-hydroxytryptamine receptor 2C

Organism : Homo sapiens

P28335 ENSG00000147246

Cross References

Resources Reference
ChEBI 9566
ChEMBL CHEMBL479
DrugBank DB00679
DrugCentral 2637
FDA SRS N3D6TG58NI
Human Metabolome Database HMDB0014817
Guide to Pharmacology 100
PharmGKB PA451666
SureChEMBL SCHEMBL9566