DIMETHYL 4'-((1,7'-DIMETHYL-2'-PROPYL-1H,3'H-2,5'-BIBENZO[D]IMIDAZOL-3'-YL)METHYL)BIPHE-NYL-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 RTPQEXFSFBAYHB-UHFFFAOYSA-N
Smiles CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccc(cc4C(=O)OC)C(=O)OC)c5nc6ccccc6n5C
InChI
InChI=1S/C36H34N4O4/c1-6-9-32-38-33-22(2)18-26(34-37-29-10-7-8-11-30(29)39(34)3)20-31(33)40(32)21-23-12-14-24(15-13-23)27-17-16-25(35(41)43-4)19-28(27)36(42)44-5/h7-8,10-20H,6,9,21H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H34N4O4
Molecular Weight 586.68
AlogP 7.88
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 88.24
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 44.0

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
- - - 650 40
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 650 40

Cross References

Resources Reference
ChEMBL CHEMBL2260198
PubChem 10077050
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