(E)-2-(2-(2,5-DIMETHYLPHENOXY)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 YUPFDXACLVOSHJ-LVZFUZTISA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1Oc2cc(C)ccc2C
InChI
InChI=1S/C18H20N2O3/c1-12-9-10-13(2)16(11-12)23-15-8-6-5-7-14(15)17(20-22-4)18(21)19-3/h5-11H,1-4H3,(H,19,21)/b20-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2O3
Molecular Weight 312.36
AlogP 3.56
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 59.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis f. sp. tritici
- - - - 97-100
Botryotinia fuckeliana
- - - - 40-50
Magnaporthe oryzae
- 18 - - -
Podosphaera fuliginea
- - - - 100-100
Puccinia coronata
- - - - 100-100

Cross References

Resources Reference
ChEMBL CHEMBL2286693
PubChem 76312896
SureChEMBL SCHEMBL8370539
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