2-(ETHYLSULFONYL)-5-(4-FLUOROPHENYL)-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	YKWYDYWVOUZXET-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)c1oc(nn1)c2ccc(F)cc2
InChI	InChI=1S/C10H9FN2O3S/c1-2-17(14,15)10-13-12-9(16-10)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H9FN2O3S
Molecular Weight	256.25
AlogP	1.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	81.44
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity	Reference
Antibacterial activity against Ralstonia solanacearum assessed as growth inhibition at 500 ug/ml by turbidometer test (beneficial crop tobacco plant)	Ralstonia solanacearum	100.0 %
Antibacterial activity against Ralstonia solanacearum assessed as growth inhibition at 200 ug/ml by turbidometer test (beneficial crop tobacco plant)	Ralstonia solanacearum	100.0 %
Antibacterial activity against Ralstonia solanacearum assessed as growth inhibition by turbidometer test (beneficial crop tobacco plant)	Ralstonia solanacearum	32.1 ug.mL-1
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as plant morbidity at 500 ug/ml measured after 7 days of spraying under green house conditions	Ralstonia solanacearum	13.3 %
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as disease index at 500 ug/ml measured after 7 days of spraying under green house conditions	Ralstonia solanacearum	13.3 %
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as control efficacy at 500 ug/ml measured after 7 days of spraying under green house conditions	Ralstonia solanacearum	85.5 %
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as plant morbidity at 500 ug/ml measured after 14 days of spraying under green house conditions	Ralstonia solanacearum	60.0 %
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as disease index at 500 ug/ml measured after 14 days of spraying under green house conditions	Ralstonia solanacearum	40.0 %
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as control efficacy at 500 ug/ml measured after 14 days of spraying under green house conditions	Ralstonia solanacearum	59.3 %
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as plant morbidity at 500 ug/ml measured after 21 days of spraying under green house conditions	Ralstonia solanacearum	100.0 %
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as disease index at 500 ug/ml measured after 21 days of spraying under green house conditions	Ralstonia solanacearum	61.7 %
Antibacterial activity against Ralstonia solanacearum in tobacco plant assessed as control efficacy at 500 ug/ml measured after 21 days of spraying under green house conditions	Ralstonia solanacearum	38.3 %
Antibacterial activity against Ralstonia solanacearum in tobacco field assessed as inhibition of disease at 405 g/ha measured after 7 days of spraying	Ralstonia solanacearum	65.3 %
Antibacterial activity against Ralstonia solanacearum in tobacco field assessed as inhibition of disease at 405 g/ha measured after 14 days of spraying	Ralstonia solanacearum	68.8 %
Antibacterial activity against Ralstonia solanacearum in tobacco field assessed as inhibition of disease at 405 g/ha measured after 21 days of spraying	Ralstonia solanacearum	71.9 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228964
PubChem	56958163

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).