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

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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 KYAKYTFTBNSVRI-NJNXFGOHSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(OC)cc3
InChI
InChI=1S/C23H25N3O5/c1-15-20(16-10-12-18(28-3)13-11-16)24-26(2)22(15)31-14-17-8-6-7-9-19(17)21(25-30-5)23(27)29-4/h6-13H,14H2,1-5H3/b25-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25N3O5
Molecular Weight 423.46
AlogP 4.44
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 84.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 30-100
Magnaporthe oryzae
- - - - 80-100
Phytophthora infestans
- - - - 50-100
Pseudoperonospora cubensis
- - - - 15-100

Cross References

Resources Reference
ChEMBL CHEMBL2230326
PubChem 45276497
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