(E)-METHYL 2-(2-((1,4-DIMETHYL-3-(4-(2,2,2-TRIFLUOROETHOXY)PHENYL)-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)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 MPQRCTGXPTXTEN-XHLNEMQHSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(OCC(F)(F)F)cc3
InChI
InChI=1S/C24H24F3N3O5/c1-15-20(16-9-11-18(12-10-16)35-14-24(25,26)27)28-30(2)22(15)34-13-17-7-5-6-8-19(17)21(29-33-4)23(31)32-3/h5-12H,13-14H2,1-4H3/b29-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24F3N3O5
Molecular Weight 491.46
AlogP 5.44
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 11.0
Polar Surface Area 84.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 15-100
Magnaporthe oryzae
- - - - 80-100
Phytophthora infestans
- - - - 50
Pseudoperonospora cubensis
- - - - 0-80

Cross References

Resources Reference
ChEMBL CHEMBL2230324
PubChem 45276499
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