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


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	IVNYNJYUFKTXFD-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)C(=O)OCn2c(c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F
InChI	InChI=1S/C20H10BrClF3N3O4/c21-16-15(9-26)17(11-1-5-13(22)6-2-11)27(18(16)20(23,24)25)10-32-19(29)12-3-7-14(8-4-12)28(30)31/h1-8H,10H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H10BrClF3N3O4
Molecular Weight	528.66
AlogP	6.85
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	100.84
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Acaricidal activity against adult Tetranychus cinnabarinus (carmine spider mite) in sieva bean plants assessed as mortality at 50 mg/kg treated for 3 secs measured after 2 days	Tetranychus cinnabarinus	92.0 %
Acaricidal activity against adult Tetranychus cinnabarinus (carmine spider mite) in sieva bean plants assessed as mortality at 100 mg/kg treated for 3 secs measured after 2 days	Tetranychus cinnabarinus	93.0 %
Acaricidal activity against adult Tetranychus cinnabarinus (carmine spider mite) in sieva bean plants assessed as mortality at 200 mg/kg treated for 3 secs measured after 2 days	Tetranychus cinnabarinus	95.0 %
Insecticidal activity against fourth-instar larval stage of Culex pipiens pallens (mosquito) assessed as mortality at 0.10 mg/kg at 25 +/-1 degC after 2 days	Culex pipiens pallens	20.0 %
Insecticidal activity against fourth-instar larval stage of Culex pipiens pallens (mosquito) assessed as mortality at 0.25 mg/kg at 25 +/-1 degC after 2 days	Culex pipiens pallens	60.0 %
Insecticidal activity against fourth-instar larval stage of Culex pipiens pallens (mosquito) assessed as mortality at 0.50 mg/kg at 25 +/-1 degC after 2 days	Culex pipiens pallens	100.0 %
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound pretreated corn leaves assessed as mortality at 5 mg/kg at 25 +/-1 degC measured after 2 days	Mythimna separata	0.0 %
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound pretreated corn leaves assessed as mortality at 10 mg/kg at 25 +/-1 degC measured after 2 days	Mythimna separata	50.0 %
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound pretreated corn leaves assessed as mortality at 20 mg/kg at 25 +/-1 degC measured after 2 days	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228566
PubChem	25149151

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).