3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-5-(4-AMINOBENZYL)-2-BUTYL-3H-IMIDAZO[4,5-C]PYRIDIN-4(5H)-ONE

/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 POFCFEBEAJTSNP-UHFFFAOYSA-N
Smiles CCCCc1nc2C=CN(Cc3ccc(N)cc3)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6
InChI
InChI=1S/C31H30N8O/c1-2-3-8-28-33-27-17-18-38(19-21-11-15-24(32)16-12-21)31(40)29(27)39(28)20-22-9-13-23(14-10-22)25-6-4-5-7-26(25)30-34-36-37-35-30/h4-7,9-18H,2-3,8,19-20,32H2,1H3,(H,34,35,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H30N8O
Molecular Weight 530.62
AlogP 4.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 118.61
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 40.0

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
- 232809125.77 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 232809125.77 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2281571
PubChem 19349841
SureChEMBL SCHEMBL8095012
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