METHYL N-(1-(3-BROMO-4-(TRIFLUOROMETHYL)PHENYL)-3-(2,6-DIFLUOROBENZOYL)UREIDOTHIO)(METHYL)CARBAMOYLOXYETHANIMIDOTHIOATE


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	YZEFJQBKNGDRSU-ORBVJSQLSA-N
Smiles	CS\C(=N\OC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c2ccc(c(Br)c2)C(F)(F)F)\C
InChI	InChI=1S/C20H16BrF5N4O4S2/c1-10(35-3)28-34-19(33)29(2)36-30(11-7-8-12(13(21)9-11)20(24,25)26)18(32)27-17(31)16-14(22)5-4-6-15(16)23/h4-9H,1-3H3,(H,27,31,32)/b28-10+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H16BrF5N4O4S2
Molecular Weight	615.39
AlogP	5.76
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	141.91
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 1 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	0.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 2.5 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	25.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 5 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	85.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 10 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	90.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 25 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	95.0 %
Larvicidal activity against Mythimna separata (Oriental armyworm) in compound treated corn leaves at 50 mg/L at 25 +/- 1 degC measured after 4 days	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251254

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).