4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-PYRIDIN-2-YLMETHYL-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 HHMHGGNERDRKED-ITYLOYPMSA-N
Smiles CCCCN1C(=O)N(Cc2ccccn2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\C1=O
InChI
InChI=1S/C30H35N5O4/c1-4-6-11-27-32-19-25(34(27)20-22-12-14-23(15-13-22)29(37)39-3)18-26-28(36)33(17-7-5-2)30(38)35(26)21-24-10-8-9-16-31-24/h8-10,12-16,18-19H,4-7,11,17,20-21H2,1-3H3/b26-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H35N5O4
Molecular Weight 529.63
AlogP 4.79
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 97.63
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

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
- 5.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL122494
PubChem 10369701
ZINC ZINC13743388
CONTENTS