1-(3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-ETHYL-4-OXO-4,5-DIHYDRO-3H-IMIDAZO[4,5-C]PYRIDINE-5-CARBONYL)-N,N-DIETHYLPYRROLIDINE-2-CARBOXAMIDE

/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 CIFOYQONHPSYSM-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)C1CCCN1C(=O)N2C=Cc3nc(CC)n(Cc4ccc(cc4)c5ccccc5c6nnn[nH]6)c3C2=O
InChI
InChI=1S/C32H35N9O3/c1-4-27-33-25-17-19-40(32(44)39-18-9-12-26(39)30(42)38(5-2)6-3)31(43)28(25)41(27)20-21-13-15-22(16-14-21)23-10-7-8-11-24(23)29-34-36-37-35-29/h7-8,10-11,13-17,19,26H,4-6,9,12,18,20H2,1-3H3,(H,34,35,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H35N9O3
Molecular Weight 593.68
AlogP 3.35
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 133.21
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 44.0

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
- 1425607593.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 1425607593.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2281652
PubChem 76316154
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