2-(5'-Chlor-2'-dinitrobenzol)-mercaptobenzthiazol | 62049-84-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-(5'-Chlor-2'-dinitrobenzol)-mercaptobenzthiazol
• 英文别名: 2-(5'-Chlor-2'-nitro)phenyl-mercaptobenzthiazol；2-(5-chloro-2-nitro-phenylsulfanyl)-benzothiazole；2-[(5-Chloro-2-nitrophenyl)sulfanyl]-1,3-benzothiazole；2-(5-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
• CAS: 62049-84-7
• 化学式: C₁₃H₇ClN₂O₂S₂
• mdl: MFCD01173880
• 分子量: 322.796
• InChiKey: FKAWEPWMMORCEJ-UHFFFAOYSA-N

物化性质

• 沸点：
  493.2±55.0 °C(Predicted)
• 密度：
  1.58±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  112
• 氢给体数：
  0
• 氢受体数：
  5

文献信息

• Mechanism-based inhibitors of transthyretin amyloidosis: studies with biphenyl ethers and structural templates
  申请人：Surolia Avadhesha

  公开号：US20100190832A1

  公开（公告）日：2010-07-29

  Transthyretin (TTR), a tetrameric thyroxine (T4) carrier protein, is associated with a variety of amyloid diseases. Derivative of biphenyl ethers (BPE), which are shown to interact with a high affinity to its T4 binding site thereby preventing its aggregation and fibrillogenesis. They prevent fibrillogenesis by stabilizing the tetrameric ground state of transthyretin. Two compounds (2-(5-mercapto-[1,3,4]oxadiazol-2-yl)-phenol and 2,3,6-trichloro-N-(4H-[1,2,4]triazol-3-yl) exhibit the ability to arrest TTR amyloidosis. The dissociation constants for the binding of BPEs and compound 11 and 12 to TTR correlate with their efficacies of inhibiting amyloidosis. They also have the ability to inhibit the elongation of intermediate fibrils as well as show nearly complete (>90%) disruption of the preformed fibrils. Biphenyl ethers and compounds 11 and 12 as very potent inhibitors of TTR fibrillization and inducible cytotoxicity.