3'-(BIPHENYL-4-YLMETHYL)-1-METHYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOLE

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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 NGACEHLABIFECX-UHFFFAOYSA-N
Smiles Cn1c(nc2ccccc12)c3ccc4ncn(Cc5ccc(cc5)c6ccccc6)c4c3
InChI
InChI=1S/C28H22N4/c1-31-26-10-6-5-9-25(26)30-28(31)23-15-16-24-27(17-23)32(19-29-24)18-20-11-13-22(14-12-20)21-7-3-2-4-8-21/h2-17,19H,18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22N4
Molecular Weight 414.5
AlogP 6.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 35.64
Molecular species NEUTRAL
Aromatic Rings 6.0
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
- - - - 40
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 40

Cross References

Resources Reference
ChEMBL CHEMBL2260195
PubChem 76322889
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