(Z)-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)(3-METHYLISOXAZOL-5-YL)METHANONE O-METHYL OXIME

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Search structure


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	QYNVTCIYDCILBS-LNVKXUELSA-N
Smiles	CO\N=C(/c1onc(C)c1)\c2ccccc2COc3cc(C)ccc3C
InChI	InChI=1S/C21H22N2O3/c1-14-9-10-15(2)19(11-14)25-13-17-7-5-6-8-18(17)21(23-24-4)20-12-16(3)22-26-20/h5-12H,13H2,1-4H3/b23-21-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H22N2O3
Molecular Weight	350.41
AlogP	4.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	56.85
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of oxygen consumption in Magnaporthe oryzae submitochondrial particles using NADH substrate	Magnaporthe oryzae	46.0 nM
Fungicidal activity against Puccinia coronata inoculated in oat leaves treated with compound 24 hr after fungal inoculation assessed as inhibition of oat crown rust disease at 7.8 ppm measured after 9 days under greenhouse conditions relative to untreated control	Puccinia coronata	97.0 %
Fungicidal activity against Puccinia coronata inoculated in oat leaves treated with compound 24 hr after fungal inoculation assessed as inhibition of oat crown rust disease at 31.3 ppm measured after 9 days under greenhouse conditions relative to untreated control	Puccinia coronata	100.0 %
Fungicidal activity against Puccinia coronata inoculated in oat leaves pre-treated with compound 24 hr before fungal inoculation assessed as inhibition of oat crown rust disease at 7.8 ppm measured after 9 days under greenhouse conditions relative to untreated control	Puccinia coronata	90.0 %
Fungicidal activity against Puccinia coronata inoculated in oat leaves pre-treated with compound 24 hr before fungal inoculation assessed as inhibition of oat crown rust disease at 31.3 ppm measured after 9 days under greenhouse conditions relative to untreated control	Puccinia coronata	97.0 %
Fungicidal activity against Botryotinia fuckeliana inoculated on cucumber leaves treated with compound 24 hr after fungal inoculation assessed as inhibition of cucumber gray mold disease at 7.8 ppm measured after 3 days under greenhouse conditions relative to untreated control	Botryotinia fuckeliana	0.0 %
Fungicidal activity against Botryotinia fuckeliana inoculated on cucumber leaves treated with compound 24 hr after fungal inoculation assessed as inhibition of cucumber gray mold disease at 31.3 ppm measured after 3 days under greenhouse conditions relative to untreated control	Botryotinia fuckeliana	20.0 %
Fungicidal activity against Botryotinia fuckeliana inoculated on cucumber leaves pre-treated with compound 24 hr before fungal inoculation assessed as inhibition of cucumber gray mold disease at 7.8 ppm measured after 3 days under greenhouse conditions relative to untreated control	Botryotinia fuckeliana	10.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici inoculated on wheat seedlings treated with compound 24 hr after fungal inoculation assessed as inhibition of wheat powdery mildew disease at 7.8 ppm measured after 10 days under greenhouse conditions relative to untreated control	Blumeria graminis f. sp. tritici	70.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici inoculated on wheat seedlings treated with compound 24 hr after fungal inoculation assessed as inhibition of wheat powdery mildew disease at 31.3 ppm measured after 10 days under greenhouse conditions relative to untreated control	Blumeria graminis f. sp. tritici	97.0 %
Fungicidal activity against Podosphaera fuliginea inoculated on cucumber plants treated with compound 24 hr after fungal inoculation assessed as inhibition of cucumber powdery mildew disease at 7.8 ppm measured after 10 days under greenhouse conditions relative to untreated control	Podosphaera fuliginea	100.0 %
Fungicidal activity against Botryotinia fuckeliana inoculated on cucumber leaves pre-treated with compound 24 hr before fungal inoculation assessed as inhibition of cucumber gray mold disease at 31.3 ppm measured after 3 days under greenhouse conditions relative to untreated control	Botryotinia fuckeliana	30.0 %
Fungicidal activity against Podosphaera fuliginea inoculated on cucumber plants treated with compound 24 hr after fungal inoculation assessed as inhibition of cucumber powdery mildew disease at 31.3 ppm measured after 10 days under greenhouse conditions relative to untreated control	Podosphaera fuliginea	100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici inoculated on wheat seedlings pre-treated with compound 24 hr before fungal inoculation assessed as inhibition of wheat powdery mildew disease at 31.3 ppm measured after 10 days under greenhouse conditions relative to untreated control	Blumeria graminis f. sp. tritici	97.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici inoculated on wheat seedlings pre-treated with compound 24 hr before fungal inoculation assessed as inhibition of wheat powdery mildew disease at 7.8 ppm measured after 10 days under greenhouse conditions relative to untreated control	Blumeria graminis f. sp. tritici	97.0 %
Fungicidal activity against Podosphaera fuliginea inoculated on cucumber plants pre-treated with compound 24 hr before fungal inoculation assessed as inhibition of cucumber powdery mildew disease at 31.3 ppm measured after 10 days under greenhouse conditions relative to untreated control	Podosphaera fuliginea	100.0 %
Fungicidal activity against Podosphaera fuliginea inoculated on cucumber plants pre-treated with compound 24 hr before fungal inoculation assessed as inhibition of cucumber powdery mildew disease at 7.8 ppm measured after 10 days under greenhouse conditions relative to untreated control	Podosphaera fuliginea	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2288800
PubChem	22624658
SureChEMBL	SCHEMBL7535896

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).