4-{2-BUTYL-5-[1-BUTYL-3-(4-NITRO-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 QPRDBRCIEOWKBX-IMRQLAEWSA-N
Smiles CCCCN1C(=O)N(Cc2ccc(cc2)[N+](=O)[O-])\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\C1=O
InChI
InChI=1S/C31H35N5O6/c1-4-6-8-28-32-19-26(34(28)20-22-9-13-24(14-10-22)30(38)42-3)18-27-29(37)33(17-7-5-2)31(39)35(27)21-23-11-15-25(16-12-23)36(40)41/h9-16,18-19H,4-8,17,20-21H2,1-3H3/b27-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H35N5O6
Molecular Weight 573.64
AlogP 5.62
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 14.0
Polar Surface Area 130.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

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
- 16.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL331219
PubChem 10325767
SureChEMBL SCHEMBL9396317
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