2,2,2-TRIFLUOROETHYL 4-(3-(2,6-DIFLUOROBENZOYL)UREIDO)-BENZENESULFONATE


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	VPIBBKXELIGYGE-UHFFFAOYSA-N
Smiles	Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)OCC(F)(F)F
InChI	InChI=1S/C16H11F5N2O5S/c17-11-2-1-3-12(18)13(11)14(24)23-15(25)22-9-4-6-10(7-5-9)29(26,27)28-8-16(19,20)21/h1-7H,8H2,(H2,22,23,24,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H11F5N2O5S
Molecular Weight	438.33
AlogP	3.18
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	109.95
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Larvicidal activity against second-instar larvae of Plutella xylostella (diamondback moth) infected in compound-treated cabbage leaves assessed as mortality at 2 mg/l measured after 4 days	Plutella xylostella	40.0 %
Larvicidal activity against second-instar larvae of Plutella xylostella (diamondback moth) infected in compound-treated cabbage leaves assessed as mortality at 5 mg/l measured after 4 days	Plutella xylostella	90.0 %
Larvicidal activity against second-instar larvae of Plutella xylostella (diamondback moth) infected in compound-treated cabbage leaves assessed as mortality at 20 mg/l measured after 4 days	Plutella xylostella	100.0 %
Larvicidal activity against second-instar larvae of Plutella xylostella (diamondback moth) infected in compound-treated cabbage leaves assessed as mortality at 200 mg/l measured after 4 days	Plutella xylostella	100.0 %
Larvicidal activity against fourth instar larvae of Mythimna separata (Oriental armyworm) infected compound-treated corn leaves assessed as mortality at 5 mg/l measured after 4 days	Mythimna separata	60.0 %
Larvicidal activity against fourth instar larvae of Mythimna separata (Oriental armyworm) infected compound-treated corn leaves assessed as mortality at 10 mg/l measured after 4 days	Mythimna separata	100.0 %
Larvicidal activity against fourth instar larvae of Mythimna separata (Oriental armyworm) infected compound-treated corn leaves assessed as mortality at 20 mg/l measured after 4 days	Mythimna separata	100.0 %
Larvicidal activity against fourth instar larvae of Mythimna separata (Oriental armyworm) infected compound-treated corn leaves assessed as mortality at 50 mg/l measured after 4 days	Mythimna separata	100.0 %
Larvicidal activity against fourth instar larvae of Mythimna separata (Oriental armyworm) infected compound-treated corn leaves assessed as mortality at 100 mg/l measured after 4 days	Mythimna separata	100.0 %
Larvicidal activity against fourth instar larvae ofMythimna separata (Oriental armyworm) infected compound-treated corn leaves assessed as mortality at 200 mg/l measured after 4 days	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289193
PubChem	71540996

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).