10-(4-{2-[(4-benzothiazol-2-yl-phenyl)methylamino]ethoxy}-6-butylamino-[1,3,5]triazin-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylic acid tri-tert-butyl ester | 1266708-41-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 10-(4-{2-[(4-benzothiazol-2-yl-phenyl)methylamino]ethoxy}-6-butylamino-[1,3,5]triazin-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylic acid tri-tert-butyl ester
• 英文别名: 10-(4-{2-[(4-Benzothiazol-2-yl-phenyl)-methyl-amino]-ethoxy}-6-butylamino-[1,3,5]triazin-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylic acid tri-t-butyl ester；tritert-butyl 10-[4-[2-[4-(1,3-benzothiazol-2-yl)-N-methylanilino]ethoxy]-6-(butylamino)-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
• CAS: 1266708-41-1
• 化学式: C₄₆H₆₈N₁₀O₇S
• 分子量: 905.175
• InChiKey: GCTKTQRLWHHEQT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  64
• 可旋转键数：
  17
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  196
• 氢给体数：
  1
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  10-(4-{2-[(4-benzothiazol-2-yl-phenyl)methylamino]ethoxy}-6-butylamino-[1,3,5]triazin-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylic acid tri-tert-butyl ester 、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 5.0h， 生成 (4-{2-[(4-benzothiazol-2-yl-phenyl)methylamino]ethoxy}-6-(1,4,7,10-tetraazacyclododec-1-yl)[1,3,5]triazin-2-yl)butylamine trifluoroacetate
  参考文献：
  名称：

  New chelating ligands for Co(III)-based peptide-cleaving catalysts selective for pathogenic proteins of amyloidoses

  摘要：

  The Co(III) complex of 1,4,7,10-tetraazacyclododecane has been employed as the catalytic center of target-selective peptide-cleaving catalysts in previous studies. As new chelating ligands for the Co(III) ion in the peptide-cleaving catalysts, 1-oxo-4,7,10-triazacyclodedecane, 1-aryl-1,4,7,10-tetraazacyclodecane, and 7-aryl-1-oxo-4,7,10-triazacyclodecane were examined in the present study. A chemical library comprising 612 derivatives of the Co(III) complex of the new chelating ligands was constructed. The catalyst candidates were tested for their activity to cleave the soluble oligomers of amyloidogenic peptides amyloid beta-42 and human islet amyloid polypeptide (h-IAPP), which are believed to be the pathogenic species for Alzheimer's disease and type 2 diabetes mellitus, respectively. One derivative of the Co(III) complex of 1-aryl-1,4,7,10-tetraazacyclodecane was found to cleave the oligomers of h-IAPP. Cleavage products were identified and cleavage yields were measured at various catalyst concentrations for the action of the new catalyst. The present results reveal that effective catalytic drugs for amyloidoses may be obtained by using Co(III) complexes of various chelating ligands.

  DOI：

  10.1007/s00775-010-0750-y
• 作为产物：
  描述：

  2-[(4-benzothiazol-2-yl-phenyl)-methyl-amino]-ethanol 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 12.0h， 生成 10-(4-{2-[(4-benzothiazol-2-yl-phenyl)methylamino]ethoxy}-6-butylamino-[1,3,5]triazin-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylic acid tri-tert-butyl ester
  参考文献：
  名称：

  New chelating ligands for Co(III)-based peptide-cleaving catalysts selective for pathogenic proteins of amyloidoses

  摘要：

  The Co(III) complex of 1,4,7,10-tetraazacyclododecane has been employed as the catalytic center of target-selective peptide-cleaving catalysts in previous studies. As new chelating ligands for the Co(III) ion in the peptide-cleaving catalysts, 1-oxo-4,7,10-triazacyclodedecane, 1-aryl-1,4,7,10-tetraazacyclodecane, and 7-aryl-1-oxo-4,7,10-triazacyclodecane were examined in the present study. A chemical library comprising 612 derivatives of the Co(III) complex of the new chelating ligands was constructed. The catalyst candidates were tested for their activity to cleave the soluble oligomers of amyloidogenic peptides amyloid beta-42 and human islet amyloid polypeptide (h-IAPP), which are believed to be the pathogenic species for Alzheimer's disease and type 2 diabetes mellitus, respectively. One derivative of the Co(III) complex of 1-aryl-1,4,7,10-tetraazacyclodecane was found to cleave the oligomers of h-IAPP. Cleavage products were identified and cleavage yields were measured at various catalyst concentrations for the action of the new catalyst. The present results reveal that effective catalytic drugs for amyloidoses may be obtained by using Co(III) complexes of various chelating ligands.

  DOI：

  10.1007/s00775-010-0750-y