N-(4-(2-CHLORO-1,1,2-TRIFLUOROETHYLTHIO)-2-METHYLPHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE


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	BMVRZHPWFTVDGY-UHFFFAOYSA-N
Smiles	Cc1cc(SC(F)(F)C(F)Cl)ccc1NC(=O)NC(=O)c2c(F)cccc2F
InChI	InChI=1S/C17H12ClF5N2O2S/c1-8-7-9(28-17(22,23)15(18)21)5-6-12(8)24-16(27)25-14(26)13-10(19)3-2-4-11(13)20/h2-7,15H,1H3,(H2,24,25,26,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H12ClF5N2O2S
Molecular Weight	438.8
AlogP	5.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	83.5
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Larvicidal activity against second-instar larvae of Adoxophyes orana infested soybean seedling assessed as mortality at 5 ppm measured after 7 days	Adoxophyes orana	95.0 %
Larvicidal activity against second-instar larvae of Plutella xylostella (diamondback moth) infested raddish seedling assessed as mortality at 3.3 ppm sprayed 2 hr prior to infestation measured after 4 days	Plutella xylostella	100.0 %
Larvicidal activity against third-instar larvae of Spodoptera litura infested in soybean seedling assessed as mortality at 2 ppm sprayed 6 days prior to infestation measured after 5 days	Spodoptera litura	100.0 %
Larvicidal activity against third-instar larvae of Spodoptera litura infested in soybean seedling assessed as mortality at 2 ppm sprayed 1 day prior to infestation measured after 5 days	Spodoptera litura	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2287613
PubChem	180832

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).