1-(((3'-(2'-CHLOROBENZOYL)-1'-(4'-(TRIFLUOROMETHOXY)PHENYL)UREA)-1'-YL)THIO)-3-(2,6-DIFLUOROBENZOYL)-1-(4-(TRIFLUOROMETHOXY)PHENYL)UREA


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	XKHSZCPYZXYHRS-UHFFFAOYSA-N
Smiles	Fc1cccc(F)c1C(=O)NC(=O)N(SN(C(=O)NC(=O)c2ccccc2Cl)c3ccc(OC(F)(F)F)cc3)c4ccc(OC(F)(F)F)cc4
InChI	InChI=1S/C30H17ClF8N4O6S/c31-21-5-2-1-4-20(21)25(44)40-27(46)42(16-8-12-18(13-9-16)48-29(34,35)36)50-43(17-10-14-19(15-11-17)49-30(37,38)39)28(47)41-26(45)24-22(32)6-3-7-23(24)33/h1-15H,(H,40,44,46)(H,41,45,47)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H17ClF8N4O6S
Molecular Weight	748.98
AlogP	10.9
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	142.58
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	50.0

Assay Description	Organism	Bioactivity
Insecticidal activity against third-instar larval stage of Spodoptera exigua in cabbage leaves assessed as mortality at 25 +/-1degC treated for 5 secs before larval infestation measured after 4 days by leaf dip method	Spodoptera exigua	31.44 ug.mL-1
Insecticidal activity against larvae of Plutella xylostella (diamondback moth) in cabbage leaves assessed as mortality at 25 +/-1degC treated for 5 secs before larval infestation measured after 4 days by leafdip method	Plutella xylostella	40.14 ug.mL-1
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 0.25 mg/l at 25 +/-1degC after 4 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 0.5 mg/l at 25 +/-1degC after 4 days	Mythimna separata	95.0 %
Insecticidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 1 mg/l at 25 +/-1degC after 4 days	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229534
PubChem	42631316

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).