4-{2-BUTYL-5-[1-BUTYL-3-FURAN-3-YLMETHYL-2,5-DIOXO-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 LLDURFLWNBLQPT-XYGWBWBKSA-N
Smiles CCCCN1C(=O)N(Cc2cocc2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\C1=O
InChI
InChI=1S/C29H34N4O5/c1-4-6-8-26-30-17-24(32(26)18-21-9-11-23(12-10-21)28(35)37-3)16-25-27(34)31(14-7-5-2)29(36)33(25)19-22-13-15-38-20-22/h9-13,15-17,20H,4-8,14,18-19H2,1-3H3/b25-16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H34N4O5
Molecular Weight 518.6
AlogP 4.83
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 97.88
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
- 8.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 8.3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL333722
PubChem 10414273
CONTENTS