(E)-2-(METHOXYIMINO)-2-(2-((3-(4-METHOXYPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-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 IPEGCZFQDWJSFS-NJNXFGOHSA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1COc2cc(nn2C)c3ccc(OC)cc3
InChI
InChI=1S/C22H24N4O4/c1-23-22(27)21(25-29-4)18-8-6-5-7-16(18)14-30-20-13-19(24-26(20)2)15-9-11-17(28-3)12-10-15/h5-13H,14H2,1-4H3,(H,23,27)/b25-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N4O4
Molecular Weight 408.45
AlogP 3.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 86.97
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 0-100
Magnaporthe oryzae
- - - - 80-100
Phytophthora infestans
- - - - 0-100
Pseudoperonospora cubensis
- - - - 30-98

Cross References

Resources Reference
ChEMBL CHEMBL2230318
PubChem 45276662
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