(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-PROPOXY-1H-PYRAZOL-4-YL)METHYLENEAMINOOXY)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 NIFKUEDJVYQBPC-SJOJDKPBSA-N
Smiles CCCOc1c(\C=N\OCc2ccccc2\C(=N/OC)\C(=O)OC)c(C)nn1C
InChI
InChI=1S/C20H26N4O5/c1-6-11-28-19-17(14(2)22-24(19)3)12-21-29-13-15-9-7-8-10-16(15)18(23-27-5)20(25)26-4/h7-10,12H,6,11,13H2,1-5H3/b21-12+,23-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26N4O5
Molecular Weight 402.44
AlogP 3.04
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 96.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryosphaeria berengeriana
- - - - 93.8
Botryotinia fuckeliana
- - - - 87.1
Cochliobolus heterostrophus
- - - - 85
Fusarium graminearum
- - - - 78.4
Rhizoctonia solani
- - - - 87.8

Cross References

Resources Reference
ChEMBL CHEMBL2251528
PubChem 11574926
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