(E)-METHYL 2-(2-((3-(4-ETHOXYPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE

/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 KTDXNRSXLCMBGA-XTCLZLMSSA-N
Smiles CCOc1ccc(cc1)c2nn(C)c(OCc3ccccc3\C(=N/OC)\C(=O)OC)c2C
InChI
InChI=1S/C24H27N3O5/c1-6-31-19-13-11-17(12-14-19)21-16(2)23(27(3)25-21)32-15-18-9-7-8-10-20(18)22(26-30-5)24(28)29-4/h7-14H,6,15H2,1-5H3/b26-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27N3O5
Molecular Weight 437.49
AlogP 4.78
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 84.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 50-100
Magnaporthe oryzae
- - - - 50-100
Phytophthora infestans
- - - - 50-100
Pseudoperonospora cubensis
- - - - 40-100

Cross References

Resources Reference
ChEMBL CHEMBL2230325
CONTENTS