1373169-90-4

Basic information

• Product Name: C₆₂H₇₉F₃N₁₆O₁₀S
• Synonyms: C₆₂H₇₉F₃N₁₆O₁₀S
• CAS NO: 1373169-90-4
• Molecular Weight: 1297.47
• Mol File: 1373169-90-4.mol

Chemical Properties

• CAS DataBase Reference: C₆₂H₇₉F₃N₁₆O₁₀S(CAS DataBase Reference)
• NIST Chemistry Reference: C₆₂H₇₉F₃N₁₆O₁₀S(1373169-90-4)
• EPA Substance Registry System: C₆₂H₇₉F₃N₁₆O₁₀S(1373169-90-4)

Safety Data

• Hazardous Substances Data: 1373169-90-4(Hazardous Substances Data)

Upstream product

• 1393440-23-7 C₃₇H₅₆F₃N₉O₈S 
• 429658-95-7 3-({2-[(4-carbamimidoylphenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-yl-amino)propionic acid ethyl ester 

Relevant articles and documents

Dabigatran and dabigatran ethyl ester: Potent inhibitors of ribosyldihydronicotinamide dehydrogenase (NQO2)

Recent studies have revealed that compounds believed to be highly selective frequently address multiple target proteins. We investigated the protein interaction profile of the widely prescribed thrombin inhibitor dabigatran (1), resulting in the identification and subsequent characterization of an additional target enzyme. Our findings are based on an unbiased functional proteomics approach called capture compound mass spectrometry (CCMS) and were confirmed by independent biological assays. 1 was shown to specifically bind ribosyldihydronicotinamide dehydrogenase (NQO2), a detoxification oxidoreductase. Molecular dockings predicted and biological experiments confirmed that dabigatran ethyl ester (2) inhibits NQO2 even more effectively than the parent 1 itself. Our data show that 1 and 2 are inhibitors of NQO2, thereby revealing a possible new aspect in the mode of action of 1. We present a workflow employing chemical proteomics, molecular modeling, and functional assays by which a compound's protein-interaction profile can be determined and used to tune the binding affinity.