(E,E)-ALPHA-(METHOXYIMINO)-N-METHYL-2-[(((1-(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 HFHHFULFAGHDDL-GFUUNDCYSA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1CO\N=C(/C)\C2=Cc3ccccc3C2
InChI
InChI=1S/C22H23N3O3/c1-15(19-12-16-8-4-5-9-17(16)13-19)24-28-14-18-10-6-7-11-20(18)21(25-27-3)22(26)23-2/h4-12H,13-14H2,1-3H3,(H,23,26)/b24-15+,25-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N3O3
Molecular Weight 377.44
AlogP 3.02
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 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 100
Botryotinia fuckeliana
- - - - 100
Colletotrichum lagenaria
- - - - 95
Magnaporthe oryzae
- - - - 100
Phytophthora infestans
- - - - 100
Pseudoperonospora cubensis
- - - - 95

Cross References

Resources Reference
ChEMBL CHEMBL2228232
PubChem 24970860
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