1-(3-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-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 AHDGRHLDNRNODR-UHFFFAOYSA-N
Smiles CCCCc1nc2C=CN(C(=O)N3CCCC3C(=O)N(CC)CC)C(=O)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6
InChI
InChI=1S/C34H39N9O3/c1-4-7-14-29-35-27-19-21-42(34(46)41-20-10-13-28(41)32(44)40(5-2)6-3)33(45)30(27)43(29)22-23-15-17-24(18-16-23)25-11-8-9-12-26(25)31-36-38-39-37-31/h8-9,11-12,15-19,21,28H,4-7,10,13-14,20,22H2,1-3H3,(H,36,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H39N9O3
Molecular Weight 621.73
AlogP 4.26
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 133.21
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 46.0

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
- 833681184.62 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 833681184.62 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2281651
PubChem 76308957
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