4'-((1,7'-DIMETHYL-2'-PROPYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2,4-DICARBOXYLIC 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 FXAQPYPJFQRSMT-UHFFFAOYSA-N
Smiles CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccc(cc4C(=O)O)C(=O)O)c5nc6ccccc6n5C
InChI
InChI=1S/C34H30N4O4/c1-4-7-30-36-31-20(2)16-24(32-35-27-8-5-6-9-28(27)37(32)3)18-29(31)38(30)19-21-10-12-22(13-11-21)25-15-14-23(33(39)40)17-26(25)34(41)42/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)(H,41,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H30N4O4
Molecular Weight 558.63
AlogP 7.43
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 110.24
Molecular species ACID
Aromatic Rings 6.0
Heavy Atoms 42.0

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
- - - 188 40
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 188 40

Cross References

Resources Reference
ChEMBL CHEMBL2260199
PubChem 59984617
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