(E)-METHYL 2-(2-((3-(2,4-DIMETHYLPHENYL)-1,4-DIMETHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE

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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	AYLQSPIMCXPWNM-PXLXIMEGSA-N
Smiles	CO\C=C(\C(=O)OC)/c1ccccc1COc2c(C)c(nn2C)c3ccc(C)cc3C
InChI	InChI=1S/C25H28N2O4/c1-16-11-12-20(17(2)13-16)23-18(3)24(27(4)26-23)31-14-19-9-7-8-10-21(19)22(15-29-5)25(28)30-6/h7-13,15H,14H2,1-6H3/b22-15+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H28N2O4
Molecular Weight	420.5
AlogP	5.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	62.58
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity	Reference
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 1.25 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	28.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 2.5 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	36.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 5 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	85.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 10 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	89.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 20 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	100.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 40 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	100.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 38 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	100.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 150 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	100.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) in kidney bean plants assessed as mortality at 600 mg/l after 48 hr relative to control	Tetranychus cinnabarinus	100.0 %
Antifungal activity against Blumeria graminis f. sp. tritici infected seven-day-old wheat seedlings assessed as disease control at 1.56 mg/l after 7 days relative to control	Blumeria graminis f. sp. tritici	90.0 %
Antifungal activity against Blumeria graminis f. sp. tritici infected seven-day-old wheat seedlings assessed as disease control at 12.5 mg/l after 7 days relative to control	Blumeria graminis f. sp. tritici	100.0 %
Antifungal activity against Blumeria graminis f. sp. tritici infected seven-day-old wheat seedlings assessed as disease control at 400 mg/l after 7 days relative to control	Blumeria graminis f. sp. tritici	100.0 %
Antifungal activity against Pseudoperonospora cubensis infected cucumber leaves assessed as disease control at 3.12 mg/l after 5 days relative to control	Pseudoperonospora cubensis	80.0 %
Antifungal activity against Pseudoperonospora cubensis infected cucumber leaves assessed as disease control at 6.25 mg/l after 5 days relative to control	Pseudoperonospora cubensis	98.0 %
Antifungal activity against Pseudoperonospora cubensis infected cucumber leaves assessed as disease control at 25 mg/l after 5 days relative to control	Pseudoperonospora cubensis	100.0 %
Antifungal activity against Pseudoperonospora cubensis infected cucumber leaves assessed as disease control at 400 mg/l after 5 days relative to control	Pseudoperonospora cubensis	100.0 %
Antifungal activity against Botryotinia fuckeliana infected cucumber leaves assessed as disease control at 400 mg/l after 4 days relative to control	Botryotinia fuckeliana	50.0 %
Antifungal activity against Magnaporthe oryzae infected 12 day old rice plant assessed as disease control at 400 mg/l after 6 days relative to control	Magnaporthe oryzae	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2285956
PubChem	76312834

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).