N-(2,6-DIFLUOROBENZOYL)-N'-(2-HEPTAFLUOROISOPROPYL-4-METHOXYLPHENYL)-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	LGDKKRTZRJTGOE-UHFFFAOYSA-N
Smiles	COc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(c1)C(F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C18H11F9N2O3/c1-32-8-5-6-12(9(7-8)16(21,17(22,23)24)18(25,26)27)28-15(31)29-14(30)13-10(19)3-2-4-11(13)20/h2-7H,1H3,(H2,28,29,30,31)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H11F9N2O3
Molecular Weight	474.28
AlogP	5.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	67.43
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Mythimna separata (Oriental armyworm) second-instar larvae reared on compound pre-treated corn disks assessed as larval mortality at 62.5 mg/L measured 7 days post compound treatment by leaf-dip method	Mythimna separata	100.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) second-instar larvae reared on compound pre-treated corn disks assessed as larval mortality at 31.25 mg/L measured 7 days post compound treatment by leaf-dip method	Mythimna separata	86.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228241
PubChem	45277807

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).