N-(3-Cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

The small pyrazolone-bearing molecules attract attention and are widely explored in drug design as pharmacological agents. The new pyrazolone-thiadiazole hybrid molecule N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1,3,4-thiadiazol-2-yl]sulf...

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Bibliographic Details
Published inMolBank Vol. 2021; no. 2; p. M1211
Main Authors Holota, Serhii, Yushyn, Ihor, Khyluk, Dmytro, Vynnytska, Renata, Lesyk, Roman
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.06.2021
Subjects
1,3,4-thiadiazole
antipyrine
Carbon
Chromatography
COX-2
Enzymes
Ethanol
hybrid molecules
Hydrogen bonds
Liquid chromatography
Liquid oxygen
Mass spectrometry
Molecular docking
NMR
NSAIDs
Nuclear magnetic resonance
Optimization
Potash
Potassium
Reagents
Simulation
Thiadiazoles
United States > US
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Summary:The small pyrazolone-bearing molecules attract attention and are widely explored in drug design as pharmacological agents. The new pyrazolone-thiadiazole hybrid molecule N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (3) has been synthesized following a two-stage protocol using simple, convenient transformations and cheap, commercially available reagents. The compound’s structure was confirmed using 1H, 13C nuclear magnetic resonance (NMR), and liquid chromatography–mass spectrometry (LC–MS) spectra. The anti-inflammatory potency of 3 was evaluated in silico using molecular docking. The docking studies results suggest that title compound 3 is of great interest for further structure optimization and in-depth studies as a possible 5-lipoxygenase (5-LOX) inhibitor.
ISSN:1422-8599
1422-8599
DOI:10.3390/M1211