4-{2-BUTYL-5-[1-BUTYL-3-(4-METHYL-THIOPHEN-2-YLMETHYL)-2,5-DIOXO-IMIDAZOLIDIN-(4Z)-YLIDENEMETHYL]-IMIDAZOL-1-YLMETHYL}-BENZOIC ACID

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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 GTMLBLOJMPJCBD-MYYYXRDXSA-N
Smiles CCCCN1C(=O)N(Cc2cc(C)cs2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)O)\C1=O
InChI
InChI=1S/C29H34N4O4S/c1-4-6-8-26-30-16-23(32(26)17-21-9-11-22(12-10-21)28(35)36)15-25-27(34)31(13-7-5-2)29(37)33(25)18-24-14-20(3)19-38-24/h9-12,14-16,19H,4-8,13,17-18H2,1-3H3,(H,35,36)/b25-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H34N4O4S
Molecular Weight 534.67
AlogP 5.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 123.98
Molecular species ACID
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
- 1.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL122966
PubChem 10369867
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