(E)-2-(2-((3-(4-TERT-BUTYLPHENYL)-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 APZYNWQUHCAQST-WEMUOSSPSA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1COc2cc(nn2C)c3ccc(cc3)C(C)(C)C
InChI
InChI=1S/C25H30N4O3/c1-25(2,3)19-13-11-17(12-14-19)21-15-22(29(5)27-21)32-16-18-9-7-8-10-20(18)23(28-31-6)24(30)26-4/h7-15H,16H2,1-6H3,(H,26,30)/b28-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30N4O3
Molecular Weight 434.53
AlogP 4.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 77.73
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 0
Magnaporthe oryzae
- - - - 50-100
Phytophthora infestans
- - - - 50-100
Pseudoperonospora cubensis
- - - - 0-80

Cross References

Resources Reference
ChEMBL CHEMBL2230322
PubChem 45276659
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