TRANS-CYANO(4-FLUORO-3-PHENOXYPHENYL)METHYL 2-(3-(2-BROMOVINYL)-2,2-DIMETHYLCYCLOPROPYL)ACETATE

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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	XYAQJSILHOPAEV-DUYDSQMOSA-N
Smiles	CC1(C)[C@H](CC(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2)[C@H]1\C=C\Br
InChI	InChI=1S/C23H21BrFNO3/c1-23(2)17(10-11-24)18(23)13-22(27)29-21(14-26)15-8-9-19(25)20(12-15)28-16-6-4-3-5-7-16/h3-12,17-18,21H,13H2,1-2H3/b11-10+/t17-,18-,21?/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H21BrFNO3
Molecular Weight	458.32
AlogP	5.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	59.32
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Potency index, ratio of LC50 for cypermethrin to LC50 for test compound against Culex pipiens pallens (mosquito) fourth-instar larvae assessed as insect mortality measured 24 hr post compound exposure by dipping method	Culex pipiens pallens	192.7
Insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) infested horsebean leaves assessed as insect mortality at 1 mg/L measured 24 hr post compound exposure by leaf dip method	Tetranychus cinnabarinus	0.0 %
Insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) infested horsebean leaves assessed as insect mortality at 5 mg/L measured 24 hr post compound exposure by leaf dip method	Tetranychus cinnabarinus	0.0 %
Insecticidal activity against Culex pipiens pallens (mosquito) fourth-instar larvae assessed as insect mortality measured 24 hr post compound exposure by dipping method	Culex pipiens pallens	0.0861 mg/L		Insecticidal activity against Culex pipiens pallens (mosquito) fourth-instar larvae assessed as insect mortality measured 24 hr post compound exposure by dipping method	Culex pipiens pallens	0.005 ug.mL-1
Insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) infested horsebean leaves assessed as insect mortality at 50 mg/L measured 24 hr post compound exposure by leaf dip method	Tetranychus cinnabarinus	7.8 %
Insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) infested horsebean leaves assessed as insect mortality at 500 mg/L measured 24 hr post compound exposure by leaf dip method	Tetranychus cinnabarinus	100.0 %
Insecticidal activity against Aphis medicaginis infested soybeans tender shoots assessed as insect mortality at 0.25 mg/L measured 24 hr post compound exposure by dipping method	Aphis medicaginis	None
Insecticidal activity against Aphis medicaginis infested soybeans tender shoots assessed as insect mortality at 0.5 mg/L measured 24 hr post compound exposure by dipping method	Aphis medicaginis	0.0 %
Insecticidal activity against Aphis medicaginis infested soybeans tender shoots assessed as insect mortality at 1 mg/L measured 24 hr post compound exposure by dipping method	Aphis medicaginis	66.3 %
Insecticidal activity against Aphis medicaginis infested soybeans tender shoots assessed as insect mortality at 5 mg/L measured 24 hr post compound exposure by dipping method	Aphis medicaginis	83.7 %
Insecticidal activity against Aphis medicaginis infested soybeans tender shoots assessed as insect mortality at 50 mg/L measured 24 hr post compound exposure by dipping method	Aphis medicaginis	100.0 %
Insecticidal activity against Aphis medicaginis infested soybeans tender shoots assessed as insect mortality at 500 mg/L measured 24 hr post compound exposure by dipping method	Aphis medicaginis	100.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) grown on compound pre-treated corn leaves assessed as insect mortality at 0.25 mg/L measured 48 hr post compound exposure	Mythimna separata	None
Insecticidal activity against Mythimna separata (Oriental armyworm) grown on compound pre-treated corn leaves assessed as insect mortality at 0.5 mg/L measured 48 hr post compound exposure	Mythimna separata	0.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) grown on compound pre-treated corn leaves assessed as insect mortality at 1 mg/L measured 48 hr post compound exposure	Mythimna separata	0.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) grown on compound pre-treated corn leaves assessed as insect mortality at 5 mg/L measured 48 hr post compound exposure	Mythimna separata	100.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) grown on compound pre-treated corn leaves assessed as insect mortality at 50 mg/L measured 48 hr post compound exposure	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2230243
PubChem	76333249

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).