3-ETHYLTHIO-4-METHYL-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE


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	VESUSLMCKXVGNH-UHFFFAOYSA-N
Smiles	CCSC1=NS(=O)(=O)c2ccccc2N1C
InChI	InChI=1S/C10H12N2O2S2/c1-3-15-10-11-16(13,14)9-7-5-4-6-8(9)12(10)2/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H12N2O2S2
Molecular Weight	256.34
AlogP	1.64
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	83.41
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Antifungal activity against Magnaporthe oryzae infected on compound treated rice seedlings at 7.8 ppm incubated for 24 hr in moist chamber followed by incubation for 5 days in greenhouse conditions	Magnaporthe oryzae	0.0 %
Antifungal activity against Magnaporthe oryzae infected on compound treated rice seedlings at 31.3 ppm incubated for 24 hr in moist chamber followed by incubation for 5 days in greenhouse conditions	Magnaporthe oryzae	30.0 %
Antifungal activity against Magnaporthe oryzae infected on compound treated rice seedlings at 125 ppm incubated for 24 hr in moist chamber followed by incubation for 5 days in greenhouse conditions	Magnaporthe oryzae	70.0 %
Antifungal activity against Magnaporthe oryzae infected on compound treated rice seedlings at 500 ppm incubated for 24 hr in moist chamber followed by incubation for 5 days in greenhouse conditions	Magnaporthe oryzae	90.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286566
PubChem	13532715

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).