(E)-METHYL 4'-((2-BUTYL-5-((3-BUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-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 QWDAOLJZTCHRAW-NLRVBDNBSA-N
Smiles CCCCN1C(=O)NC(=O)/C/1=C\c2cnc(CCCC)n2Cc3ccc(cc3)c4ccccc4C(=O)OC
InChI
InChI=1S/C30H34N4O4/c1-4-6-12-27-31-19-23(18-26-28(35)32-30(37)33(26)17-7-5-2)34(27)20-21-13-15-22(16-14-21)24-10-8-9-11-25(24)29(36)38-3/h8-11,13-16,18-19H,4-7,12,17,20H2,1-3H3,(H,32,35,37)/b26-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H34N4O4
Molecular Weight 514.62
AlogP 5.45
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 93.53
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

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
- 9.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL125454
PubChem 10006693
CONTENTS