Structure

InChI Key CRJHBCPQHRVYBS-UHFFFAOYSA-N
Smile 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
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 23.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

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

Related Entries

Scaffolds

Cross References

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