Structure

InChI Key UWCVGPLTGZWHGS-ZORIOUSZSA-N
Smiles CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChI
InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30N2O3S2
Molecular Weight 410.61
AlogP 4.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 19.03
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Dopamine receptor agonist AGONIST DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 85.27-90.15
Rattus norvegicus
- 0.07 - - -

Target Conservation

Protein: Dopamine receptor

Description: D(2) dopamine receptor

Organism : Homo sapiens

P14416 ENSG00000149295
Protein: Dopamine receptor

Description: D(1A) dopamine receptor

Organism : Homo sapiens

P21728 ENSG00000184845
Protein: Dopamine receptor

Description: D(4) dopamine receptor

Organism : Homo sapiens

P21917 ENSG00000069696
Protein: Dopamine receptor

Description: D(1B) dopamine receptor

Organism : Homo sapiens

P21918 ENSG00000169676
Protein: Dopamine receptor

Description: D(3) dopamine receptor

Organism : Homo sapiens

P35462 ENSG00000151577

Cross References

Resources Reference
ChEBI 8021
ChEMBL CHEMBL1275
FDA SRS 55B9HQY616
Guide to Pharmacology 48
KEGG C07425
PubChem 47812
SureChEMBL SCHEMBL26920
ZINC ZINC03786466