METHYL(E,E)-3-METHOXY-2-[2-((((1-(6-FLUORO-1H-INDEN-2-YL)ETHYLIDENE)AMINO)OXY)METHYL)PHENYL]PROPENOATE

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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 QIJFUHLKGLEWSU-LPHPLFSASA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\C2=Cc3ccc(F)cc3C2
InChI
InChI=1S/C23H22FNO4/c1-15(18-10-16-8-9-20(24)12-19(16)11-18)25-29-13-17-6-4-5-7-21(17)22(14-27-2)23(26)28-3/h4-10,12,14H,11,13H2,1-3H3/b22-14+,25-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22FNO4
Molecular Weight 395.42
AlogP 3.77
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 57.12
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 100
Botryotinia fuckeliana
- - - - 50
Colletotrichum lagenaria
- - - - 60
Magnaporthe oryzae
- - - - 100
Phytophthora infestans
- - - - 100

Cross References

Resources Reference
ChEMBL CHEMBL2228361
PubChem 24970755
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