(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(5-CHLORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL]PHENYLACETAMIDE

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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 JEVNFNNLHLDDBK-ATXWFHBDSA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1CO\N=C(/C)\C2=Cc3cc(Cl)ccc3C2
InChI
InChI=1S/C22H22ClN3O3/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)25-29-13-16-6-4-5-7-20(16)21(26-28-3)22(27)24-2/h4-9,11-12H,10,13H2,1-3H3,(H,24,27)/b25-14+,26-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22ClN3O3
Molecular Weight 411.88
AlogP 3.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 72.28
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 100
Botryotinia fuckeliana
- - - - 100
Colletotrichum lagenaria
- - - - 98
Magnaporthe oryzae
- - - - 80
Phytophthora infestans
- - - - 80
Pseudoperonospora cubensis
- - - - 90

Cross References

Resources Reference
ChEMBL CHEMBL2228236
PubChem 24970918
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