945405-66-3

Basic information

• Product Name: C₃₁H₄₁N₅O₄
• Synonyms: C₃₁H₄₁N₅O₄
• CAS NO: 945405-66-3
• Molecular Weight: 547.698
• Mol File: 945405-66-3.mol

Chemical Properties

• CAS DataBase Reference: C₃₁H₄₁N₅O₄(CAS DataBase Reference)
• NIST Chemistry Reference: C₃₁H₄₁N₅O₄(945405-66-3)
• EPA Substance Registry System: C₃₁H₄₁N₅O₄(945405-66-3)

Safety Data

• Hazardous Substances Data: 945405-66-3(Hazardous Substances Data)

Upstream product

• 365973-21-3 (2S,3aS,7aS)-octahydroindole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester 
• 55721-65-8 Boc-D-Ile-OH 
• 945405-43-6 C₂₅H₃₀N₄O₃ 
• 945405-64-1 C₃₀H₃₈N₄O₅ 
• 192436-84-3 methyl (2S,3aS,7aS)-octahydro-1H-indole-2-carboxylate 
• 945405-47-0 C₃₆H₄₉N₅O₆ 

Relevant articles and documents

Structure-based organic synthesis of unnatural aeruginosin hybrids as potent inhibitors of thrombin

Based on X-ray crystallographic data of complexes of chlorodysinosin A with the enzyme thrombin, a series of analogs were synthesized varying the nature of the P1, P2, and P3 pharmacophoric sites and the central octahydroindole carboxyamide core. In general, introduction of a hydrophobic substituent on the d-leucine amide residue dramatically improved the inhibition of the enzyme. This is rationalized based on a better fit of the P3 subunit in the hydrophobic S3 enzyme site. Single digit nanomolar inhibition expressed as IC50 was observed for several analogs.