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

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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 LSSNBNJJWBJSEH-BKUYFWCQSA-N
Smiles CCCCc1ncc(\C=C\2/N(Cc3cccs3)C(=O)NC2=O)n1Cc4ccc(cc4)C(=O)OC
InChI
InChI=1S/C25H26N4O4S/c1-3-4-7-22-26-14-19(28(22)15-17-8-10-18(11-9-17)24(31)33-2)13-21-23(30)27-25(32)29(21)16-20-6-5-12-34-20/h5-6,8-14H,3-4,7,15-16H2,1-2H3,(H,27,30,32)/b21-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26N4O4S
Molecular Weight 478.56
AlogP 3.93
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 121.77
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

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
- 7.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL125958
PubChem 10367792
SureChEMBL SCHEMBL9169063
CONTENTS