(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-2,5-DIOXO-3-PHENYLIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE

/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 LPFCOYZGEBWSFM-XHPQRKPJSA-N
Smiles CCCCN1C(=O)N(\C(=C/c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)OC)\C1=O)c4ccccc4
InChI
InChI=1S/C30H34N4O4/c1-4-6-13-27-31-20-25(33(27)21-22-14-16-23(17-15-22)29(36)38-3)19-26-28(35)32(18-7-5-2)30(37)34(26)24-11-9-8-10-12-24/h8-12,14-17,19-20H,4-7,13,18,21H2,1-3H3/b26-19-

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H34N4O4
Molecular Weight 514.62
AlogP 5.72
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 84.74
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
- 6.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263317
PubChem 76319527
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