Structure

InChI Key RGCVKNLCSQQDEP-UHFFFAOYSA-N
Smiles OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChI
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26ClN3OS
Molecular Weight 403.98
AlogP 3.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 29.95
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Dopamine D2 receptor antagonist ANTAGONIST PubMed PubMed PubMed PubMed Wikipedia
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 113.26-130.02
Homo sapiens
- 0.3-524.21 - 23 99.5-100.2
Rattus norvegicus
- 740 - - -

Target Conservation

Protein: Dopamine D2 receptor

Description: D(2) dopamine receptor

Organism : Homo sapiens

P14416 ENSG00000149295

Related Entries

Cross References

Resources Reference
ChEBI 8028
ChEMBL CHEMBL567
DrugBank DB00850
DrugCentral 2113
FDA SRS FTA7XXY4EZ
Human Metabolome Database HMDB0014988
Guide to Pharmacology 209
KEGG C07427
PharmGKB PA450882
PubChem 4748
SureChEMBL SCHEMBL42125
ZINC ZINC000019228902