QUINOLACTACIDE


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	QFTHRUCJNWMSRD-UHFFFAOYSA-N
Smiles	O=C1C2=C(Nc3ccccc13)c4cccn4C2=O
InChI	InChI=1S/C14H8N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-7H,(H,15,17)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H8N2O2
Molecular Weight	236.23
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	51.1
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Solubility of the compound in ethyl acetate	None	None
Solubility of the compound in chloroform	None	None
Solubility of the compound in methanol	None	None
Insecticidal activity against Myzus persicae (green peach aphid) infested two-leaf stage of cabbage plants assessed as mortality at 250 ppm applied as spray after 4 days relative to untreated control	Myzus persicae	88.0 %
Solubility of the compound in DMSO	None	None
Insecticidal activity against Tetranychus urticae (two-spotted spider mite) in primary leaf stage of bean plant assessed as mortality at 500 ppm after 2 days	Tetranychus urticae	42.0 %
Insecticidal activity against Frankliniella occidentalis (western flower thrips) assessed as mortality at 500 ppm	Frankliniella occidentalis	None
Insecticidal activity against Bemisia argentifolii assessed as mortality at 500 ppm	Bemisia argentifolii	None
Insecticidal activity against Spodoptera litura assessed as mortality at 500 ppm	Spodoptera litura	None
Insecticidal activity against third-instar larvae of Plutella xylostella (diamondback moth) in six-leaf stage of cabbage plant assessed as mortality at 500 ppm sprayed over two excised leaf squares after 2 days	Plutella xylostella	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269361
PubChem	11481760

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).