METHYL 4'-((1,2'-DIMETHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHENYL-2-CARBOXYLATE

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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 QERHVVWLZALDLN-UHFFFAOYSA-N
Smiles COC(=O)c1ccccc1c2ccc(Cn3c(C)nc4ccc(cc34)c5nc6ccccc6n5C)cc2
InChI
InChI=1S/C31H26N4O2/c1-20-32-27-17-16-23(30-33-26-10-6-7-11-28(26)34(30)2)18-29(27)35(20)19-21-12-14-22(15-13-21)24-8-4-5-9-25(24)31(36)37-3/h4-18H,19H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26N4O2
Molecular Weight 486.56
AlogP 6.42
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 61.94
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 37.0

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

Cross References

Resources Reference
ChEMBL CHEMBL2260193
PubChem 76326457
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