S,S'-4-[2-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]-BIS(BENZENETHIOSULFONATE)HYDROGEN OXALATE


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	BYWNZAMTMCOAQQ-UHFFFAOYSA-N
Smiles	CN(C)CC(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c2ccccc2.OC(=O)C(=O)O
InChI	InChI=1S/C18H23NO4S4.C2H2O4/c1-19(2)13-16(14-24-26(20,21)17-9-5-3-6-10-17)15-25-27(22,23)18-11-7-4-8-12-18;3-1(4)2(5)6/h3-12,16H,13-15H2,1-2H3;(H,3,4)(H,5,6)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H25NO8S4
Molecular Weight	535.67
AlogP	3.91
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	138.88
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) assessed as mortality at 500 ppm	Tetranychus urticae	100.0 %
Insecticidal activity against Chilo suppressalis (rice stem borer) assessed as mortality at 50 ug/g administered as topical application	Chilo suppressalis	100.0 %
Insecticidal activity against Spodoptera litura assessed as mortality at 500 ppm	Spodoptera litura	80.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 50 ppm	Nilaparvata lugens	100.0 %
Insecticidal activity against Culex pipiens molestus assessed as mortality at 5 ppm	Culex pipiens molestus	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270432
PubChem	76312444

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).