(E)-2-(2-((3-(2-CHLOROPHENYL)-1-METHYL-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 IQMFYBPIYUJMSQ-LKUDQCMESA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1COc2cc(nn2C)c3ccccc3Cl
InChI
InChI=1S/C21H21ClN4O3/c1-23-21(27)20(25-28-3)15-9-5-4-8-14(15)13-29-19-12-18(24-26(19)2)16-10-6-7-11-17(16)22/h4-12H,13H2,1-3H3,(H,23,27)/b25-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClN4O3
Molecular Weight 412.87
AlogP 3.98
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 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 55-100
Magnaporthe oryzae
- - - - 0
Phytophthora infestans
- - - - 0-100
Pseudoperonospora cubensis
- - - - 40-90

Cross References

Resources Reference
ChEMBL CHEMBL2230315
PubChem 45276818
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