METHYL 2-(2-((3-(4-BROMOPHENYL)-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	KLCCSPDGLWPZMC-XMHGGMMESA-N
Smiles	CO\C=C(\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(Br)cc3
InChI	InChI=1S/C22H21BrN2O4/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	C22H21BrN2O4
Molecular Weight	457.32
AlogP	4.61
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	57.0 %
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	71.0 %
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	10.0 %
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	60.0 %
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	85.0 %
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	0.0 %
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	70.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2285965
PubChem	76309126

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).