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

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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 JMQAFQQADGBTEL-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(c2ccc(Cn3c(C)nc4ccc(cc34)c5nc6ccccc6n5C)cc2)c(c1)C(=O)OC
InChI
InChI=1S/C33H28N4O4/c1-20-34-28-16-14-23(31-35-27-7-5-6-8-29(27)36(31)2)18-30(28)37(20)19-21-9-11-22(12-10-21)25-15-13-24(32(38)40-3)17-26(25)33(39)41-4/h5-18H,19H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H28N4O4
Molecular Weight 544.6
AlogP 6.27
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 88.24
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 41.0

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 CHEMBL2260192
PubChem 76319244
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