SID17412864


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	MGUQDEVACYUXKA-UHFFFAOYSA-N
Smiles	N=C1SCC(=O)N1c2nc(cs2)c3ccccc3
InChI	InChI=1S/C12H9N3OS2/c13-11-15(10(16)7-17-11)12-14-9(6-18-12)8-4-2-1-3-5-8/h1-6,13H,7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H9N3OS2
Molecular Weight	275.35
AlogP	2.83
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	110.59
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Botryotinia fuckeliana assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control	Botryotinia fuckeliana	3.5 %
Fungicidal activity against Magnaporthe oryzae assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control	Magnaporthe oryzae	58.8 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control	Fusarium graminearum	21.1 %
Fungicidal activity against Gaeumannomyces graminis assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control	Gaeumannomyces graminis	60.0 %
Fungicidal activity against Pythium aphanidermatum assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control	Pythium aphanidermatum	8.8 %
Fungicidal activity against Aspergillus niger assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control	Aspergillus niger	54.3 %
Fungicidal activity against Pleurotus ostreatus assessed as growth inhibition at 50 ppm after 48 hr relative to untreated control	Pleurotus ostreatus	82.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1383824
PubChem	1391250

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).