2-BUTYL-3-(2'-CARBOXY-BIPHENYL-4-YLMETHYL)-3H-BENZOIMIDAZOLE-4-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 WACVBEZAIMATFO-UHFFFAOYSA-N
Smiles CCCCc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4C(=O)O
InChI
InChI=1S/C26H24N2O4/c1-2-3-11-23-27-22-10-6-9-21(26(31)32)24(22)28(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25(29)30/h4-10,12-15H,2-3,11,16H2,1H3,(H,29,30)(H,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24N2O4
Molecular Weight 428.48
AlogP 5.75
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 92.42
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 32.0

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
- 660-660.69 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 660-660.69 - - -

Cross References

Resources Reference
ChEMBL CHEMBL417196
PubChem 44295673
SureChEMBL SCHEMBL8543694
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