3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL-2-(ETHYL(4-(TRIFLUOROMETHYL)PHENYL)AMINO)-2-OXOACETATE

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Search structure


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	VCYLNWFLMHDYJW-UHFFFAOYSA-N
Smiles	CCN(C(=O)C(=O)OC1=C(C(=O)OC12CCCC2)c3c(C)cc(C)cc3C)c4ccc(cc4)C(F)(F)F
InChI	InChI=1S/C28H28F3NO5/c1-5-32(20-10-8-19(9-11-20)28(29,30)31)24(33)26(35)36-23-22(21-17(3)14-16(2)15-18(21)4)25(34)37-27(23)12-6-7-13-27/h8-11,14-15H,5-7,12-13H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H28F3NO5
Molecular Weight	515.52
AlogP	6.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	72.91
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	37.0

Assay Description	Organism	Bioactivity	Reference
Stomach toxicity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 600 mg/kg at 25 +/-1 degC after 4 days	Mythimna separata	50.0 %
Stomach toxicity against third-instar larval stage of Ostrinia nubilalis (European corn borer) in corn leaves assessed as mortality at 600 mg/kg at 25 +/-1 degC treated for 3-5 secs before larval infestation after 4 days by leaf-dip method	Ostrinia nubilalis	30.0 %
Stomach toxicity against third-instar larval stage of Helicoverpa armigerain compound-pretreated corn leaves assessed as mortality at 600 mg/kg at 25 +/-1 degC after 4 days by leaf-dip method	Helicoverpa armigera	10.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 0.5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	40.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 1 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	50.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 2.5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	80.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	100.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 10 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	100.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 0.25 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	60.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 0.5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	80.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 1 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	90.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 2.5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	90.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days	Tetranychus cinnabarinus	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228815
PubChem	56849687

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).