(3S)-1-[(2S)-1-[4-[4-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-6-[4-[(2S)-6-amino-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-amino-1-oxohexan-2-yl]-3-[(2S)-butan-2-yl]-4-methylpiperazine-2,5-dione | 1192376-49-0

• 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: (3S)-1-[(2S)-1-[4-[4-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-6-[4-[(2S)-6-amino-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-amino-1-oxohexan-2-yl]-3-[(2S)-butan-2-yl]-4-methylpiperazine-2,5-dione
• CAS: 1192376-49-0
• 化学式: C₅₀H₈₄N₁₆O₇S
• 分子量: 1053.39
• InChiKey: WWOORGQXGZWYQH-GMBFHQNISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  74
• 可旋转键数：
  24
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  298
• 氢给体数：
  5
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  C₁₉H₃₅N₅O₃ 、 (3S)-1-[(2S)-1-[4-[4-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-amino-1-oxohexan-2-yl]-3-[(2S)-butan-2-yl]-4-methylpiperazine-2,5-dione 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 96.0h， 生成 (3S)-1-[(2S)-1-[4-[4-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-6-[4-[(2S)-6-amino-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-amino-1-oxohexan-2-yl]-3-[(2S)-butan-2-yl]-4-methylpiperazine-2,5-dione
  参考文献：
  名称：

  Bivalent Diketopiperazine-Based Tropomysin Receptor Kinase C (TrkC) Antagonists

  摘要：

  Bivalent molecules containing two beta-turn mimics with side chains that correspond to hot-spots on the neurotrophin NT-3 were prepared. Binding assays showed the mimetics to be selective TrkC ligands, and biological assays showed one mimetic to be an antagonist of the TrkC receptor.

  DOI：

  10.1021/jm100148d

文献信息

• Bivalent Diketopiperazine-Based Tropomysin Receptor Kinase C (TrkC) Antagonists
  作者：Jing Liu、Fouad Brahimi、H. Uri Saragovi、Kevin Burgess

  DOI：10.1021/jm100148d

  日期：2010.7.8

  Bivalent molecules containing two beta-turn mimics with side chains that correspond to hot-spots on the neurotrophin NT-3 were prepared. Binding assays showed the mimetics to be selective TrkC ligands, and biological assays showed one mimetic to be an antagonist of the TrkC receptor.