Structure

InChI Key FBZFLZSBKWFFRD-BTJKTKAUSA-N
Smile CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C22H29N3S2.C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H37N3O8S2
Molecular Weight 631.77
AlogP 5.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 9.72
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

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

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
ChEBI 32216
ChEMBL CHEMBL3989478
FDA SRS RUK64CF26E
Guide to Pharmacology 7306
KEGG C07132
PubChem 5282398
SureChEMBL SCHEMBL41676
ZINC ZINC22446674