(Z)-METHYL 4-((2-BUTYL-5-((1-BUTYL-2,5-DIOXO-3-(2-(THIOPHEN-2-YL)ETHYL)IMIDAZOLIDIN-4-YLIDENE)METHYL)-1H-IMIDAZOL-1-YL)METHYL)BENZOATE

/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 VSMGOFRCGPPMFC-XHPQRKPJSA-N
Smiles CCCCN1C(=O)N(CCc2cccs2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O)OC)\C1=O
InChI
InChI=1S/C30H36N4O4S/c1-4-6-10-27-31-20-24(34(27)21-22-11-13-23(14-12-22)29(36)38-3)19-26-28(35)33(16-7-5-2)30(37)32(26)17-15-25-9-8-18-39-25/h8-9,11-14,18-20H,4-7,10,15-17,21H2,1-3H3/b26-19-

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36N4O4S
Molecular Weight 548.7
AlogP 5.71
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 112.98
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
- 14.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL340605
PubChem 10415119
SureChEMBL SCHEMBL9396429
CONTENTS