(Z)-METHYL 4-((2-BUTYL-5-((1-(METHOXYMETHYL)-3-((2-METHYLTHIAZOL-4-YL)METHYL)-2,5-DIOXOIMIDAZOLIDIN-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 APFZDDCRSZUWSL-FMCGGJTJSA-N
Smiles CCCCc1ncc(\C=C\2/N(Cc3csc(C)n3)C(=O)N(COC)C2=O)n1Cc4ccc(cc4)C(=O)OC
InChI
InChI=1S/C27H31N5O5S/c1-5-6-7-24-28-13-22(30(24)14-19-8-10-20(11-9-19)26(34)37-4)12-23-25(33)32(17-36-3)27(35)31(23)15-21-16-38-18(2)29-21/h8-13,16H,5-7,14-15,17H2,1-4H3/b23-12-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31N5O5S
Molecular Weight 537.63
AlogP 3.18
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 135.1
Molecular species NEUTRAL
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
- 47.8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 47.8 - - -

Cross References

Resources Reference
ChEMBL CHEMBL125835
PubChem 10482340
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