(E)-METHYL 2-(2-(((1,3-DIMETHYL-5-(M-TOLYLOXY)-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 YKCKVRHTNKLTOO-ITDQDEJLSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C\c2c(C)nn(C)c2Oc3cccc(C)c3
InChI
InChI=1S/C24H26N4O5/c1-16-9-8-11-19(13-16)33-23-21(17(2)26-28(23)3)14-25-32-15-18-10-6-7-12-20(18)22(27-31-5)24(29)30-4/h6-14H,15H2,1-5H3/b25-14+,27-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26N4O5
Molecular Weight 450.49
AlogP 4.23
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 96.53
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryosphaeria berengeriana
- - - - 100
Botryotinia fuckeliana
- - - - 80.8
Cochliobolus heterostrophus
- - - - 81.8
Fusarium graminearum
- - - - 96.9
Rhizoctonia solani
- - - - 88

Cross References

Resources Reference
ChEMBL CHEMBL2251519
PubChem 11590490
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