Structure

InChI Key ZCBZSCBNOOIHFP-UHFFFAOYSA-N
Smiles Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChI
InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24Cl2N4O2S
Molecular Weight 467.42
AlogP 3.81
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 48.47
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Dopamine D2 receptor antagonist ANTAGONIST DailyMed

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
Protein: Serotonin 2c (5-HT2c) receptor

Description: 5-hydroxytryptamine receptor 2C

Organism : Homo sapiens

P28335 ENSG00000147246

Cross References

Resources Reference
ChEBI 32314
ChEMBL CHEMBL1375743
FDA SRS 216X081ORU
Guide to Pharmacology 59
KEGG C07568
PubChem 60853
SureChEMBL SCHEMBL122875
ZINC ZINC00538550