METHYL(E,E)-ALPHA-(METHOXYIMINO)-2-[(((1-(6-CHLORO-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 NCMCUSCGQIFYHQ-ASFQDVQESA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\C2=Cc3ccc(Cl)cc3C2
InChI
InChI=1S/C22H21ClN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-10,12H,11,13H2,1-3H3/b24-14+,25-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21ClN2O4
Molecular Weight 412.87
AlogP 4.33
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 69.48
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 90
Botryotinia fuckeliana
- - - - 80
Colletotrichum lagenaria
- - - - 65
Magnaporthe oryzae
- - - - 100
Phytophthora infestans
- - - - 100
Pseudoperonospora cubensis
- - - - 50

Cross References

Resources Reference
ChEMBL CHEMBL2228366
PubChem 24970915
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