| 1224441-05-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• CAS: 1224441-05-7
• 化学式: C₂₄H₄₄N₂O₂
• 分子量: 392.626
• InChiKey: KLVIQAXGWINRPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.91
• 重原子数：
  28.0
• 可旋转键数：
  21.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  63.4
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 RuCl2(1,3-dimesityl-imidazolidin-2-yl)(PCy3)(=CHPh) 作用下， 以 二氯甲烷 为溶剂， 反应 1.17h， 生成 8-(2-oxo-1-azacyclopentadec-5-en-1-yl)octanamide
  参考文献：
  名称：

  Synthesis of new mono and bis amides projected as potential histone deacetylase (HDAC) inhibitors

  摘要：

  In our ongoing efforts to discover new potent histone deacetylase (HDAC) inhibitors as promising anticancer candidates, we designed and synthesized a small collection of 3-substituted amines possessing macro heterocyclic skeletons bearing variable-length tails. As a metal binder domain, all the compounds possess an amide function suitable for Zn2+ chelation in the enzyme active site. A combination of solution and solid phase techniques were employed to synthesize the compounds and, as the key synthetic step to obtain the rings, a ring closing metathesis (RCM) reaction was adopted. The putative affinity of the compounds for the histone deacetylase-like protein (HDLP) model receptor active site was explored through docking calculations, and we also report preliminary studies on their pharmacological proper-ties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.01.061
• 作为产物：
  描述：

  在 三异丙基硅烷 、 水 、 三氟乙酸 作用下， 反应 2.0h， 以90%的产率得到
  参考文献：
  名称：

  Synthesis of new mono and bis amides projected as potential histone deacetylase (HDAC) inhibitors

  摘要：

  In our ongoing efforts to discover new potent histone deacetylase (HDAC) inhibitors as promising anticancer candidates, we designed and synthesized a small collection of 3-substituted amines possessing macro heterocyclic skeletons bearing variable-length tails. As a metal binder domain, all the compounds possess an amide function suitable for Zn2+ chelation in the enzyme active site. A combination of solution and solid phase techniques were employed to synthesize the compounds and, as the key synthetic step to obtain the rings, a ring closing metathesis (RCM) reaction was adopted. The putative affinity of the compounds for the histone deacetylase-like protein (HDLP) model receptor active site was explored through docking calculations, and we also report preliminary studies on their pharmacological proper-ties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.01.061