1246354-31-3

Basic information

• Product Name: C₁₇H₂₄N₆O₃S₂
• CAS NO: 1246354-31-3
• Molecular Weight: 424.548
• Mol File: 1246354-31-3.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: C₁₇H₂₄N₆O₃S₂(CAS DataBase Reference)
• NIST Chemistry Reference: C₁₇H₂₄N₆O₃S₂(1246354-31-3)
• EPA Substance Registry System: C₁₇H₂₄N₆O₃S₂(1246354-31-3)

Safety Data

• Hazardous Substances Data: 1246354-31-3(Hazardous Substances Data)

Upstream product

• 13431-34-0 N-ethylthiosemicarbazide 
• 329904-04-3 3,5-diformyl-4-hydroxybenzoic acid ethyl ester 
• 61660-77-3 ethyl 4-hydroxy-3,5-dimethylbenzoate 
• 4919-37-3 3,5-dimethyl-4-hydroxybenzoic acid 

Relevant articles and documents

Discovery of novel small molecule inhibitors of dengue viral NS2B-NS3 protease using virtual screening and scaffold hopping

By virtual screening, compound 1 was found to be active against NS2B-NS3 protease (IC50 = 13.12 ± 1.03 μM). Fourteen derivatives (22) of compound 1 were synthesized, leading to the discovery of four new inhibitors with biological activity. In order to expand the chemical diversity of the inhibitors, small-molecule-based scaffold hopping was performed on the basis of the common scaffold of compounds 1 and 22. Twenty-one new compounds (23, 24) containing quinoline (new scaffold) were designed and synthesized. Protease inhibition assays revealed that 12 compounds with the new scaffold are inhibitors of NS2B-NS3 protease. Taken together, 17 new compounds were discovered as NS2B-NS3 protease inhibitors with IC50 values of 7.46 ± 1.15 to 48.59 ± 3.46 μM, and 8 compounds belonging to two different scaffolds are active to some extent against DENV based on luciferase reporter replicon-based assays. These novel chemical entities could serve as lead structures for discovering therapies against DENV.