(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)ACETAMIDE

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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 DQPOXRNUQFUIPT-HIXSDJFHSA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1COc2cc(nn2C)c3ccccc3
InChI
InChI=1S/C21H22N4O3/c1-22-21(26)20(24-27-3)17-12-8-7-11-16(17)14-28-19-13-18(23-25(19)2)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,22,26)/b24-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N4O3
Molecular Weight 378.42
AlogP 3.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 77.73
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 50
Magnaporthe oryzae
- - - - 0
Pseudoperonospora cubensis
- - - - 70-100

Cross References

Resources Reference
ChEMBL CHEMBL2230323
PubChem 45276500
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