5-(2-(4-PHENYLPIPERAZIN-1-YL)ETHOXY)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key PQSQAZFTLXRLJP-UHFFFAOYSA-N
Smiles S=C1Nc2ccc(OCCN3CCN(CC3)c4ccccc4)cc2N1
InChI
InChI=1S/C19H22N4OS/c25-19-20-17-7-6-16(14-18(17)21-19)24-13-12-22-8-10-23(11-9-22)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H2,20,21,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N4OS
Molecular Weight 354.47
AlogP 4.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 71.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 0.67 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.67 -

Cross References

Resources Reference
ChEMBL CHEMBL2298827
PubChem 11451082
SureChEMBL SCHEMBL6825803
CONTENTS