(E)-2-(2-(5-CHLORO-3-(TRIFLUOROMETHYL)PYRIDIN-2-YLOXY)PHENYL)-2-(METHOXYIMINO)-N-METHYLACETAMIDE

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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	LVLVVLOGQCEMFD-YDZHTSKRSA-N
Smiles	CNC(=O)\C(=N\OC)\c1ccccc1Oc2ncc(Cl)cc2C(F)(F)F
InChI	InChI=1S/C16H13ClF3N3O3/c1-21-14(24)13(23-25-2)10-5-3-4-6-12(10)26-15-11(16(18,19)20)7-9(17)8-22-15/h3-8H,1-2H3,(H,21,24)/b23-13+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H13ClF3N3O3
Molecular Weight	387.74
AlogP	3.59
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	72.81
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Podosphaera fuliginea in cucumber cotyledon assessed as control of powdery mildew measured as width inhibition at 2 ppm treated 24 hr inoculation at 22 +/- 2 degC measured after 10 days by vapour-phase activity test	Podosphaera fuliginea	None
Fungicidal activity against Podosphaera fuliginea in cucumber cotyledon assessed as control of powdery mildew measured as width inhibition at 7.8 ppm treated 24 hr inoculation at 22 +/- 2 degC measured after 10 days by vapour-phase activity test	Podosphaera fuliginea	10.7 mm
Fungicidal activity against W-type Oculimacula yallundae assessed as inhibition of mycelial growth at 20 degC for 14 days in presence of 50 ppm flovone	Oculimacula yallundae	0.08 ppm		Fungicidal activity against W-type Oculimacula yallundae assessed as inhibition of mycelial growth at 20 degC for 14 days in presence of 50 ppm flovone	Oculimacula yallundae	1.0 ppm
Fungicidal activity against W-type Oculimacula yallundae assessed as inhibition of mycelial growth at 20 degC for 14 days	Oculimacula yallundae	0.33 ppm		Fungicidal activity against W-type Oculimacula yallundae assessed as inhibition of mycelial growth at 20 degC for 14 days	Oculimacula yallundae	125.0 ppm
Fungicidal activity against Podosphaera fuliginea in cucumber cotyledon assessed as control of powdery mildew measured as length inhibition at 2 ppm treated 24 hr inoculation at 22 +/- 2 degC measured after 10 days by vapour-phase activity test	Podosphaera fuliginea	None
Fungicidal activity against Podosphaera fuliginea in cucumber cotyledon assessed as control of powdery mildew measured as length inhibition at 7.8 ppm treated 24 hr inoculation at 22 +/- 2 degC measured after 10 days by vapour-phase activity test	Podosphaera fuliginea	8.9 mm
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation	Blumeria graminis f. sp. tritici	0.05 ppm
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 0.06 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation	Blumeria graminis f. sp. tritici	50.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 0.125 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation	Blumeria graminis f. sp. tritici	60.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 0.5 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation	Blumeria graminis f. sp. tritici	89.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 2 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation	Blumeria graminis f. sp. tritici	96.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 7.8 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation	Blumeria graminis f. sp. tritici	100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici in 2 weeks old wheat seedlings assessed as control of powdery mildew at 31.3 ppm pretreated 24 hr before by foliar application at 22 +/- 2 degC under greenhouse and leaf area measured after 10 days of inoculation	Blumeria graminis f. sp. tritici	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286692
PubChem	76323760

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).