4'-(2-BUTYL-4-OXO-4,5-DIHYDRO-IMIDAZO[4,5-C]PYRIDIN-3-YLMETHYL)-BIPHENYL-2-CARBOXYLIC ACID

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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 RZINJLAVRWFBLD-UHFFFAOYSA-N
Smiles CCCCc1nc2ccnc(O)c2n1Cc3ccc(cc3)c4ccccc4C(=O)O
InChI
InChI=1S/C24H23N3O3/c1-2-3-8-21-26-20-13-14-25-23(28)22(20)27(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)24(29)30/h4-7,9-14H,2-3,8,15H2,1H3,(H,25,28)(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23N3O3
Molecular Weight 401.46
AlogP 5.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 88.24
Molecular species ZWITTERION
Aromatic Rings 4.0
Heavy Atoms 30.0

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
- 59566214.35 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 59566214.35 - - -

Cross References

Resources Reference
ChEMBL CHEMBL288705
PubChem 10092454
SureChEMBL SCHEMBL8089484
ZINC ZINC13736742
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