4-{2-BUTYL-5-[2,5-DIOXO-3-THIOPHEN-2-YLMETHYL-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 REEAQOCYIOBPQU-UDWIEESQSA-N
Smiles CCCCc1ncc(\C=C/2\N(Cc3cccs3)C(=O)NC2=O)n1Cc4ccc(cc4)C(=O)O
InChI
InChI=1S/C24H24N4O4S/c1-2-3-6-21-25-13-18(27(21)14-16-7-9-17(10-8-16)23(30)31)12-20-22(29)26-24(32)28(20)15-19-5-4-11-33-19/h4-5,7-13H,2-3,6,14-15H2,1H3,(H,30,31)(H,26,29,32)/b20-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24N4O4S
Molecular Weight 464.54
AlogP 3.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 132.76
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

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
- 2.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL123568
PubChem 10095986
SureChEMBL SCHEMBL9168966
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