5-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE

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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 WGYLSXPWKYVIGW-UHFFFAOYSA-N
Smiles COc1ccccc1N2CCN(CCCc3ccc4NC(=S)Nc4c3)CC2
InChI
InChI=1S/C21H26N4OS/c1-26-20-7-3-2-6-19(20)25-13-11-24(12-14-25)10-4-5-16-8-9-17-18(15-16)23-21(27)22-17/h2-3,6-9,15H,4-5,10-14H2,1H3,(H2,22,23,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N4OS
Molecular Weight 382.52
AlogP 5.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 71.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

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
- - - 0.4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.4 -

Cross References

Resources Reference
ChEMBL CHEMBL2298822
PubChem 9800145
SureChEMBL SCHEMBL6819679
CONTENTS