Structure

InChI Key CRJHBCPQHRVYBS-UHFFFAOYSA-N
Smiles CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1
InChI
InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N2O4S3
Molecular Weight 544.76
AlogP 4.9
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 23.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Dopamine D2 receptor antagonist ANTAGONIST PubMed PubMed PubMed Wikipedia

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 6781
ChEMBL CHEMBL1201052
FDA SRS T4G2I958J2
KEGG C07143
PubChem 36207
SureChEMBL SCHEMBL41229
ZINC ZINC03831042