4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-PHENETHYL-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID METHYL ESTER

/static/temp/default.svg Search structure
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 CXFPZCWCMDELAK-HFTWOUSFSA-N
Smiles CCCCN1C(=O)N(CCc2ccccc2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\C1=O
InChI
InChI=1S/C32H38N4O4/c1-4-6-13-29-33-22-27(36(29)23-25-14-16-26(17-15-25)31(38)40-3)21-28-30(37)35(19-7-5-2)32(39)34(28)20-18-24-11-9-8-10-12-24/h8-12,14-17,21-22H,4-7,13,18-20,23H2,1-3H3/b28-21-

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H38N4O4
Molecular Weight 542.67
AlogP 6.05
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 84.74
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

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
- 31 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 31 - - -

Cross References

Resources Reference
ChEMBL CHEMBL333058
PubChem 10459992
SureChEMBL SCHEMBL9160750
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