METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(1H-INDEN-2-YL)-ETHYLIDENE)AMINO)OXY)METHYL]BENZENEACETATE

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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 YJSYIVZEHXPURA-JSMHNXJNSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\C2=Cc3ccccc3C2
InChI
InChI=1S/C22H22N2O4/c1-15(19-12-16-8-4-5-9-17(16)13-19)23-28-14-18-10-6-7-11-20(18)21(24-27-3)22(25)26-2/h4-12H,13-14H2,1-3H3/b23-15+,24-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N2O4
Molecular Weight 378.42
AlogP 3.67
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 69.48
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 10
Botryotinia fuckeliana
- - - - 80
Colletotrichum lagenaria
- - - - 30
Magnaporthe oryzae
- - - - 100
Phytophthora infestans
- - - - 100
Pseudoperonospora cubensis
- - - - 30

Cross References

Resources Reference
ChEMBL CHEMBL2228365
PubChem 24970806
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