(E)-METHYL 2-(2-((3-(4-CHLOROPHENYL)-1-METHYL-1H-PYRAZOL-5-YLOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE


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	YDESCNQFMYUZNT-HIXSDJFHSA-N
Smiles	CO\N=C(\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3ccc(Cl)cc3
InChI	InChI=1S/C21H20ClN3O4/c1-25-19(12-18(23-25)14-8-10-16(22)11-9-14)29-13-15-6-4-5-7-17(15)20(24-28-3)21(26)27-2/h4-12H,13H2,1-3H3/b24-20+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H20ClN3O4
Molecular Weight	413.85
AlogP	4.63
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	74.94
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Culex pipiens pallens (mosquito) at 600 mg/L relative to control	Culex pipiens pallens	100.0 %
Antifungal activity against Blumeria graminis assessed as inhibition at 6.25 mg/L relative to control	Blumeria graminis	40.0 %
Antifungal activity against Pseudoperonospora cubensis assessed as inhibition at 6.25 mg/L relative to control	Pseudoperonospora cubensis	80.0 %
Antifungal activity against Blumeria graminis assessed as inhibition at 400 mg/L relative to control	Blumeria graminis	100.0 %
Antifungal activity against Pseudoperonospora cubensis assessed as inhibition at 25 mg/L relative to control	Pseudoperonospora cubensis	90.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition at 0.92 mg/L relative to control	Phytophthora infestans	50.0 %
Antifungal activity against Pseudoperonospora cubensis assessed as inhibition at 400 mg/L relative to control	Pseudoperonospora cubensis	100.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition at 25 mg/L relative to control	Phytophthora infestans	80.0 %
Antifungal activity against Magnaporthe oryzae assessed as inhibition at 25 mg/L relative to control	Magnaporthe oryzae	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2230339

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).