(E)-4-((2-BUTYL-5-((1,3-DIBUTYL-2,5-DIOXOIMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOIC ACID

/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 XYGCGZJECLFCKR-HAVVHWLPSA-N
Smiles CCCCN1C(=O)N(CCCC)\C(=C\c2cnc(CCCC)n2Cc3ccc(cc3)C(=O)O)\C1=O
InChI
InChI=1S/C27H36N4O4/c1-4-7-10-24-28-18-22(31(24)19-20-11-13-21(14-12-20)26(33)34)17-23-25(32)30(16-9-6-3)27(35)29(23)15-8-5-2/h11-14,17-18H,4-10,15-16,19H2,1-3H3,(H,33,34)/b23-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N4O4
Molecular Weight 480.6
AlogP 5.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 95.74
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 35.0

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
- 0.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL122969
PubChem 10480309
SureChEMBL SCHEMBL9168813
CONTENTS