4-{2-BUTYL-5-[1-BUTYL-2,5-DIOXO-3-(4,4,4-TRIFLUORO-BUTYL)-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 QSEKBEFNBBISDU-QJOMJCCJSA-N
Smiles CCCCN1C(=O)N(CCCC(F)(F)F)\C(=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)OC)\C1=O
InChI
InChI=1S/C28H35F3N4O4/c1-4-6-9-24-32-18-22(35(24)19-20-10-12-21(13-11-20)26(37)39-3)17-23-25(36)34(15-7-5-2)27(38)33(23)16-8-14-28(29,30)31/h10-13,17-18H,4-9,14-16,19H2,1-3H3/b23-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H35F3N4O4
Molecular Weight 548.6
AlogP 5.73
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 84.74
Molecular species NEUTRAL
Aromatic Rings 2.0
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
- 6.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6.4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL341151
PubChem 10076191
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