4-{2-BUTYL-5-[3-(3-METHYL-BUTYL)-2,5-DIOXO-IMIDAZOLIDIN-(4E)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-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 XDEYLPDDRSQZQP-DEDYPNTBSA-N
Smiles CCCCc1ncc(\C=C/2\N(CCC(C)C)C(=O)NC2=O)n1Cc3ccc(cc3)C(=O)O
InChI
InChI=1S/C24H30N4O4/c1-4-5-6-21-25-14-19(28(21)15-17-7-9-18(10-8-17)23(30)31)13-20-22(29)26-24(32)27(20)12-11-16(2)3/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,30,31)(H,26,29,32)/b20-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30N4O4
Molecular Weight 438.52
AlogP 3.96
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 104.53
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

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
- 4.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL332766
PubChem 10478294
SureChEMBL SCHEMBL9165550
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