(E)-METHYL 2-(2-((3-(4-TERT-BUTYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE

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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 NQQWRMDHXDBIHG-WEMUOSSPSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(cc3)C(C)(C)C
InChI
InChI=1S/C26H31N3O4/c1-17-22(18-12-14-20(15-13-18)26(2,3)4)27-29(5)24(17)33-16-19-10-8-9-11-21(19)23(28-32-7)25(30)31-6/h8-15H,16H2,1-7H3/b28-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31N3O4
Molecular Weight 449.54
AlogP 5.85
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 74.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 70
Magnaporthe oryzae
- - - - 50
Phytophthora infestans
- - - - 0
Pseudoperonospora cubensis
- - - - 40

Cross References

Resources Reference
ChEMBL CHEMBL2230327
PubChem 45276496
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