2-CYCLOPROPYL-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3,5-DIHYDRO-IMIDAZO[4,5-C]PYRIDIN-4-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 MXXUSTMMIFYSEU-UHFFFAOYSA-N
Smiles Oc1nccc2nc(C3CC3)n(Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)c12
InChI
InChI=1S/C23H19N7O/c31-23-20-19(11-12-24-23)25-22(16-9-10-16)30(20)13-14-5-7-15(8-6-14)17-3-1-2-4-18(17)21-26-28-29-27-21/h1-8,11-12,16H,9-10,13H2,(H,24,31)(H,26,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19N7O
Molecular Weight 409.44
AlogP 4.29
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 105.4
Molecular species ZWITTERION
Aromatic Rings 5.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor
- 217770977.24 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 217770977.24 - - -

Cross References

Resources Reference
ChEMBL CHEMBL290907
PubChem 10001550
CONTENTS