N-[11-[4-[4-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-6-[4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetamide | 1192376-79-6

• 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: N-[11-[4-[4-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-6-[4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetamide
• CAS: 1192376-79-6
• 化学式: C₆₀H₁₀₀N₁₆O₁₁S
• 分子量: 1253.62
• InChiKey: QBWOUTZTUSLXLT-QZSPMCRESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  88
• 可旋转键数：
  36
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  344
• 氢给体数：
  7
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide 、 N-[11-[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]-11-oxoundecyl]-2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetamide 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 96.0h， 生成 N-[11-[4-[4-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-6-[4-[11-[[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetamide
  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