| 1202186-25-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1202186-25-1
• 化学式: C₁₂₄H₁₈₃N₂₇O₂₆S
• 分子量: 2500.05
• InChiKey: VMJXJMLMOGFFSS-PADOMFKYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.55
• 重原子数：
  178.0
• 可旋转键数：
  69.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  727.85
• 氢给体数：
  20.0
• 氢受体数：
  33.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 、 苯酚 作用下， 反应 2.0h， 以100%的产率得到
  参考文献：
  名称：

  Design and synthesis of novel histone deacetylase inhibitor derived from nuclear localization signal peptide

  摘要：

  We describe herein the synthesis and characterization of a new class of histone deacetylase (HDAC) inhibitors derived from conjugation of a suberoylanilide hydroxamic acid-like aliphatic-hydroxamate pharmacophore to a nuclear localization signal peptide. We found that these conjugates inhibited the histone deacetylase activities of HDACs 1, 2, 6, and 8 in a manner similar to suberoylanilide hydroxamic acid (SAHA). Notably, compound 7b showed a threefold improvement in HDAC 1/2 inhibition, a threefold increase in HDAC 6 selectivity and a twofold increase in HDAC 8 selectivity when compared to SAHA. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.028
• 作为产物：
  描述：

  8-(azidophenyl)triazolyl-O-trityl octahydroxamate 、 在 copper(l) iodide 、 N,N-二异丙基乙胺 、 三[(1-苄基-1H-1,2,3-三唑-4-基)甲基]胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以100%的产率得到
  参考文献：
  名称：

  Design and synthesis of novel histone deacetylase inhibitor derived from nuclear localization signal peptide

  摘要：

  We describe herein the synthesis and characterization of a new class of histone deacetylase (HDAC) inhibitors derived from conjugation of a suberoylanilide hydroxamic acid-like aliphatic-hydroxamate pharmacophore to a nuclear localization signal peptide. We found that these conjugates inhibited the histone deacetylase activities of HDACs 1, 2, 6, and 8 in a manner similar to suberoylanilide hydroxamic acid (SAHA). Notably, compound 7b showed a threefold improvement in HDAC 1/2 inhibition, a threefold increase in HDAC 6 selectivity and a twofold increase in HDAC 8 selectivity when compared to SAHA. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.028