(E)-2-(2-((1,4-DIMETHYL-3-(4-(2,2,2-TRIFLUOROETHOXY)PHENYL)-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE

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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 MTGZZDXZRBRPQE-MWAVMZGNSA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1COc2c(C)c(nn2C)c3ccc(OCC(F)(F)F)cc3
InChI
InChI=1S/C24H25F3N4O4/c1-15-20(16-9-11-18(12-10-16)35-14-24(25,26)27)29-31(3)23(15)34-13-17-7-5-6-8-19(17)21(30-33-4)22(32)28-2/h5-12H,13-14H2,1-4H3,(H,28,32)/b30-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25F3N4O4
Molecular Weight 490.47
AlogP 4.8
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 86.97
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 40-100
Magnaporthe oryzae
- - - - 50-80
Phytophthora infestans
- - - - 50-100
Pseudoperonospora cubensis
- - - - 30-100

Cross References

Resources Reference
ChEMBL CHEMBL2230306
PubChem 45276975
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