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

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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 PFROVIOWLWMKBF-UCQKPKSFSA-N
Smiles CCCCN1C(=O)N(Cc2csc(N)n2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\C1=O
InChI
InChI=1S/C28H34N6O4S/c1-4-6-8-24-30-15-22(33(24)16-19-9-11-20(12-10-19)26(36)38-3)14-23-25(35)32(13-7-5-2)28(37)34(23)17-21-18-39-27(29)31-21/h9-12,14-15,18H,4-8,13,16-17H2,1-3H3,(H2,29,31)/b23-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H34N6O4S
Molecular Weight 550.67
AlogP 4.19
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 151.88
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

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
- 1.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL124913
PubChem 10325267
SureChEMBL SCHEMBL9598333
CONTENTS