4-(4-BENZYLPIPERAZIN-1-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONE

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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 MKJHGVZTPBBKML-UHFFFAOYSA-N
Smiles Oc1nc2c(cccc2[nH]1)N3CCN(Cc4ccccc4)CC3
InChI
InChI=1S/C18H20N4O/c23-18-19-15-7-4-8-16(17(15)20-18)22-11-9-21(10-12-22)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H2,19,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N4O
Molecular Weight 308.38
AlogP 3.35
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 55.39
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 23.0

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
- - - 4.2-87.3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 14.4-87.3 -
Rattus norvegicus
- - - 4.2-45.8 -

Cross References

Resources Reference
ChEMBL CHEMBL315864
PubChem 18414156
SureChEMBL SCHEMBL1442567
CONTENTS