NOVALURON


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	NJPPVKZQTLUDBO-UHFFFAOYSA-N
Smiles	FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
InChI	InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H9ClF8N2O4
Molecular Weight	492.7
AlogP	6.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	76.66
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Bemisia tabaci (sweet potato whitefly) nymphs assessed as suppression of larval pupation at 0.3 mg of ai/ha	Bemisia tabaci	None
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval weight gain at 0.5 mg of ai/L as Rimon EC formulation measured 8 days post compound treatment relative to untreated control	Spodoptera littoralis	44.0 %
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval mortality at 0.5 mg of ai/L as Rimon EC formulation measured 8 days post compound treatment	Spodoptera littoralis	78.0 %
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval mortality at 0.5 mg of ai/L as Rimon EC formulation measured 4 days post compound treatment	Spodoptera littoralis	6.0 %
Insecticidal activity against po dosed fourth-instar larvae of Cydia pomonella (codling moth) lab-s measured after 4 days	Cydia pomonella	1.16 ug.mL-1
Insecticidal activity against po dosed Cydia pomonella (codling moth) lab-s neonate measured after 4 days	Cydia pomonella	1.08 ug.mL-1
Insecticidal activity against Drosophila suzukii assessed as mortality at 212.5 g/ha by direct application at 22 degC measured after 24 hr	Drosophila suzukii	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1869031
PubChem	93541
SureChEMBL	SCHEMBL26984

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).