METHYL 2-(2-((3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-3-METHOXYACRYLATE


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	DQEPEXSXIOYITL-XMHGGMMESA-N
Smiles	CO\C=C(\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(F)cc3
InChI	InChI=1S/C22H21FN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H21FN2O4
Molecular Weight	396.41
AlogP	4.07
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	29.0

Assay Description	Organism	Bioactivity
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	None
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	None
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	0.0 %
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	None
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	None
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	30.0 %
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	75.0 %
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	100.0 %
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	100.0 %
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	50.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2285966
PubChem	76334525

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).

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).