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

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Search structure


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	LGTMEDBDDJQXSW-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)OCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChI	InChI=1S/C18H15BrClF3N2O2/c1-10(2)7-14(26)27-9-25-16(11-3-5-12(20)6-4-11)13(8-24)15(19)17(25)18(21,22)23/h3-6,10H,7,9H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H15BrClF3N2O2
Molecular Weight	463.68
AlogP	6.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	55.02
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity	Reference
Toxic ratio, ratio of Chlorfenapyr LC50 to compound LC50 for apterous adult stage of Aphis fabae (black bean aphids) measured after 48 hr	Aphis fabae	0.69
Insecticidal activity against apterous adult stage of Aphis fabae (black bean aphids) in soybean tender shoots assessed as mortality treated for 5 secs measured after 48 hr	Aphis fabae	17.83 ug.mL-1
Toxic ratio, ratio of Chlorfenapyr LC50 to compound LC50 for third-instar larval stage of Nephotettix cincticeps (green rice leafhopper) measured after 48 hr by seedling-dipping method	Nephotettix cincticeps	0.79
Insecticidal activity against third instar larval stage of Nephotettix cincticeps (green rice leafhopper) in rice seedlings assessed as mortality treated for 15 secs before larval infestation measured after 48 hr by seedling-dipping method	Nephotettix cincticeps	34.12 ug.mL-1
Toxic ratio, ratio of Chlorfenapyr LC50 to compound LC50 for second-instar larval stage of Plutella xylostella (diamondback moth) by leaf disk assay	Plutella xylostella	0.97
Insecticidal activity against second-instar larval stage of Plutella xylostella (diamondback moth) in fresh cabbage leaves assessed as mortality treated for 15 secs before larval infestation by leaf disk assay	Plutella xylostella	1.88 ug.mL-1
Toxic ratio, ratio of Chlorfenapyr LC50 to compound LC50 for adult two spot Tetranychus cinnabarinus (carmine spider mite) measured after 24 hr by slide immersion method	Tetranychus cinnabarinus	2.65
Acaricidal activity against adult two spot Tetranychus cinnabarinus (carmine spider mite) assessed as mortality at 25 +/-2 degC treated for 10 secs measured after 24 hr by slide immersion method	Tetranychus cinnabarinus	0.43 ug.mL-1
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	100.0 %
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	100.0 %
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	100.0 %
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	100.0 %
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	100.0 %
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	100.0 %
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	CHEMBL2228555
PubChem	25149146

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).