Structure

InChI Key VRQVVMDWGGWHTJ-CQSZACIVSA-N
Smile COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChI
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N2OS
Molecular Weight 328.48
AlogP 4.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 15.71
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST D2-like dopamine receptor antagonist ISBN Wikipedia Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter
- 9600 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Schizophrenia 3 D012559 ClinicalTrials
Anxiety 3 D001007 ClinicalTrials
Dementia 3 D003704 ClinicalTrials
Depressive Disorder 3 D003866 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 60-99-1
ChEBI 6838
ChEMBL CHEMBL1764
DrugBank DB01403
DrugCentral 1752
EPA CompTox DTXSID1023289
FDA SRS 9G0LAW7ATQ
Human Metabolome Database HMDB0015474
Guide to Pharmacology 7603
KEGG C07192
PharmGKB PA164743234
PubChem 72287
SureChEMBL SCHEMBL25462
ZINC ZINC000000020246