(3-BROMO-5-(4-CHLOROPHENYL)-4-CYANO-2-(TRIFLUOROMETHYL)-1H-PYRROL-1-YL)METHYL 2-ETHOXYETHYL OXALATE


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	IAIAYIRDSWOUAX-UHFFFAOYSA-N
Smiles	CCOCCOC(=O)C(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChI	InChI=1S/C19H15BrClF3N2O5/c1-2-29-7-8-30-17(27)18(28)31-10-26-15(11-3-5-12(21)6-4-11)13(9-25)14(20)16(26)19(22,23)24/h3-6H,2,7-8,10H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H15BrClF3N2O5
Molecular Weight	523.69
AlogP	5.51
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	90.55
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Culex pipiens pallens (mosquito) fourth-instar larvae assessed as insect mortality at 0.1 mg/kg measured 2 days post compound treatment	Culex pipiens pallens	80.0 %
Insecticidal activity against Culex pipiens pallens (mosquito) fourth-instar larvae assessed as insect mortality at 0.25 mg/kg measured 2 days post compound treatment	Culex pipiens pallens	100.0 %
Insecticidal activity against Culex pipiens pallens (mosquito) fourth-instar larvae assessed as insect mortality at 0.5 mg/kg measured 2 days post compound treatment	Culex pipiens pallens	100.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae infested compound pre-treated corn leaves assessed as insect mortality at 10 mg/kg measured 2 days post compound treatment	Mythimna separata	20.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae infested compound pre-treated corn leaves assessed as insect mortality at 20 mg/kg measured 2 days post compound treatment	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228519
PubChem	25068320

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).