METHYL 2-(2-((3-(5-CHLORO-2-HYDROXYPHENYL)-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	ULIZPLMSXLIHIW-QGOAFFKASA-N
Smiles	CO\C=C(\C(=O)OC)/c1ccccc1COc2cc(nn2C)c3cc(Cl)ccc3O
InChI	InChI=1S/C22H21ClN2O5/c1-25-21(11-19(24-25)17-10-15(23)8-9-20(17)26)30-12-14-6-4-5-7-16(14)18(13-28-2)22(27)29-3/h4-11,13,26H,12H2,1-3H3/b18-13+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H21ClN2O5
Molecular Weight	428.87
AlogP	4.28
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	82.81
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Competitive inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using ubiquinol as substrate	Sus scrofa	None
Inhibition of Sus scrofa (pig) heart succinate-cytochrome c reductase (Electron transport protein complex 2/3) using succinate and cytochrome c as substrate at 1 to 5 nM by spectrophotometric analysis	Sus scrofa	None
Non-competitive inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using cytochrome c as substrate	Sus scrofa	None
Inhibition of Sus scrofa (pig) heart succinate-ubiquinone reductase using succinate and DCIP as substrate by spectrophotometric analysis by spectrophotometric analysis	Sus scrofa	None
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using succinate as substrate at 7.5 to 25 nM by spectropfhotometric analysis	Sus scrofa	None
Ratio of pyraclostrobin Ki to compound Ki for Sus scrofa (pig) heart cytochrome bc1 complex	Sus scrofa	5.8
Ratio of kresoxim-methyl Ki to compound Ki for Sus scrofa (pig) heart cytochrome bc1 complex	Sus scrofa	280.0
Ratio of azoxystobin Ki to compound Ki for Sus scrofa (pig) heart cytochrome bc1 complex	Sus scrofa	522.0
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis	Sus scrofa	0.57 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2251795

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).