SID49642541


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	LGZUCKXVPQKYAE-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c2nnc(NC(=O)c3c(OC)cccc3OC)s2
InChI	InChI=1S/C18H17N3O4S/c1-23-12-9-7-11(8-10-12)17-20-21-18(26-17)19-16(22)15-13(24-2)5-4-6-14(15)25-3/h4-10H,1-3H3,(H,19,21,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H17N3O4S
Molecular Weight	371.41
AlogP	2.96
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	110.81
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
1-octanol-water partition co-efficient, log P of the compound	None	3.56
Insecticidal activity against Chilo suppressalis (rice stem borer) third-instar larvae assessed as mortality at pI50 after 5 days in presence of piperonyl butoxide	Chilo suppressalis	0.0 %
Insecticidal activity against Chilo suppressalis (rice stem borer) third-instar larvae assessed as mortality after 5 days in presence of piperonyl butoxide	Chilo suppressalis	5.0
Inhibition of chitin synthesis in 20-hydroxyecdysone-stimulated Chilo suppressalis (rice stem borer) larval integument assessed as inhibition of N-acetyl-{1-14C]-glucosamine after 72 hr by liquid scintillation counting in presence of piperonyl butoxide	Chilo suppressalis	165.96 nM
Inhibition of chitin synthesis in 20-hydroxyecdysone-stimulated Chilo suppressalis (rice stem borer) larval integument assessed as inhibition of N-acetyl-{1-14C]-glucosamine after 72 hr by liquid scintillation counting	Chilo suppressalis	2238.72 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1613314
PubChem	1150758
SureChEMBL	SCHEMBL11393668
ZINC	ZINC00897662

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).