1-(ISOBUTYLTHIO)ISOQUINOLIN-3-YL METHANESULFONATE


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	OSTCSTSBSNQQFO-UHFFFAOYSA-N
Smiles	CC(C)CSc1nc(OS(=O)(=O)C)cc2ccccc12
InChI	InChI=1S/C14H17NO3S2/c1-10(2)9-19-14-12-7-5-4-6-11(12)8-13(15-14)18-20(3,16)17/h4-8,10H,9H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H17NO3S2
Molecular Weight	311.42
AlogP	3.96
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	89.94
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) assessed as mortality at 200 ppm after 2 days by leaf dipping method	Tetranychus urticae	10.0 %
Insecticidal activity against Culex pipiens assessed as mortality at 200 ppm after 2 days by immersion method	Culex pipiens	40.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality at 200 ppm after 2 days by foliar spraying method	Plutella xylostella	0.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 200 ppm after 6 days by foliar spraying method	Nilaparvata lugens	60.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 200 ppm after 2 days by foliar spraying method	Nilaparvata lugens	0.0 %
Insecticidal activity against Nephotettix cincticeps Izumi (green rice leafhopper) assessed as mortality at 200 ppm after 6 days by foliar spraying method	Nephotettix cincticeps	60.0 %
Insecticidal activity against Nephotettix cincticeps Izumi (green rice leafhopper) assessed as mortality at 200 ppm after 2 days by foliar spraying method	Nephotettix cincticeps	30.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286257
PubChem	14072650

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).