Structure

InChI Key TZWRZMNGFHAGHZ-UHFFFAOYSA-N
Smile CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O
InChI
InChI=1S/C22H29N3S2.C4H6O5/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;5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H41N3O10S2
Molecular Weight 667.8
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

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2359670
EPA CompTox DTXSID1045586
FDA SRS HP46XK89XB
PubChem 11954258
SureChEMBL SCHEMBL466913