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

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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 XXVDCPDIODZRFL-USHMODERSA-N
Smiles CCCCN1C(=O)N(Cc2ccc(OC)cc2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\C1=O
InChI
InChI=1S/C32H38N4O5/c1-5-7-9-29-33-20-26(35(29)21-23-10-14-25(15-11-23)31(38)41-4)19-28-30(37)34(18-8-6-2)32(39)36(28)22-24-12-16-27(40-3)17-13-24/h10-17,19-20H,5-9,18,21-22H2,1-4H3/b28-19-

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H38N4O5
Molecular Weight 558.67
AlogP 5.71
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 14.0
Polar Surface Area 93.97
Molecular species NEUTRAL
Aromatic Rings 3.0
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
- 9.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL121718
PubChem 10482886
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