2-(4-METHOXYPHENYL)-5-(4-METHYL-1,2,3-THIADIAZOL-5-YL)-1,3,4-OXADIAZOLE

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Search structure


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	TVFBNIYAGZPXBX-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c2oc(nn2)c3snnc3C
InChI	InChI=1S/C12H10N4O2S/c1-7-10(19-16-13-7)12-15-14-11(18-12)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H10N4O2S
Molecular Weight	274.3
AlogP	2.16
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	102.17
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Puccinia triticina inoculated on 500 ug/mL compound pre-treated wheat plants with 3 to 5 leaves assessed as growth inhibition	Puccinia triticina	0.0 %
Antifungal activity against Ceratobasidium cereale assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Ceratobasidium cereale	31.0 %
Antifungal activity against Botryosphaeria berengeriana assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Botryosphaeria berengeriana	33.3 %
Antifungal activity against Phytophthora infestans assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Phytophthora infestans	None
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Rhizoctonia solani	0.0 %
Antifungal activity against Alternaria solani assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Alternaria solani	17.6 %
Antifungal activity against Fusarium oxysporum f. sp. vasinfectum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Fusarium oxysporum f. sp. vasinfectum	0.0 %
Antifungal activity against Glomerella cingulata assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Glomerella cingulata	29.4 %
Antifungal activity against Valsa mali assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Valsa mali	47.2 %
Antifungal activity against Alternaria mali assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Alternaria mali	37.9 %
Antifungal activity against Sclerotinia sclerotiorum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Sclerotinia sclerotiorum	23.5 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Botryotinia fuckeliana	31.0 %
Antifungal activity against Villosiclava virens assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Villosiclava virens	29.4 %
Antifungal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Fusarium graminearum	37.9 %
Antifungal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Mycosphaerella arachidis	17.6 %
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Fusarium oxysporum	0.0 %
Antifungal activity against Fusarium fujikuroi assessed as growth inhibition at 50 ug/mL measured after 2 days post dose	Fusarium fujikuroi	0.0 %
Induction of systemic acquired resistance against Tobacco mosaic virus (TMV) in tobacco plants exposed to 50 ug/mL compound through leaf spray followed by 7 days culture under green house conditions assessed as inhibition of viral growth in leaves infected with Tobacco mosaic virus (TMV) measured 72 hr post viral infection by half-leaf juice rubbing method	Tobacco mosaic virus	78.0 %
Induction of systemic acquired resistance against Tobacco mosaic virus (TMV) in tobacco plants exposed to 500 ug/mL compound through leaf spray followed by 7 days culture under green house conditions assessed as inhibition of viral growth in leaves infected with Tobacco mosaic virus (TMV) measured 72 hr post viral infection by half-leaf juice rubbing method	Tobacco mosaic virus	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252694
PubChem	44128017

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).