ethyl 5-(5-oxo-5-((4-phenylthiazol-2-yl)amino)pentyl)isoxazole-3-carboxylate | 1171848-14-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: ethyl 5-(5-oxo-5-((4-phenylthiazol-2-yl)amino)pentyl)isoxazole-3-carboxylate
• CAS: 1171848-14-8
• 化学式: C₂₀H₂₁N₃O₄S
• 分子量: 399.47
• InChiKey: SSBOCTZIJCHSQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.33
• 重原子数：
  28.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  94.32
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl 5-(5-oxo-5-((4-phenylthiazol-2-yl)amino)pentyl)isoxazole-3-carboxylate 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 0.5h， 生成 5-(5-Oxo-5-(4-phenylthiazol-2-ylamino)pentyl)isoxazole-3-carboxylic acid
  参考文献：
  名称：

  Isoxazole moiety in the linker region of HDAC inhibitors adjacent to the Zn-chelating group: Effects on HDAC biology and antiproliferative activity

  摘要：

  A series of hydroxamic acid based histone deacetylase inhibitors 6-15, containing an isoxazole moiety adjacent to the Zn-chelating hydroxamic acid, is reported herein. Some of these compounds showed nanomolar activity in the HDAC isoform inhibitory assay and exhibited micro molar inhibitory activity against five pancreatic cancer cell lines. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.058
• 作为产物：
  描述：

  ethyl chlorooxamidoacetate 、 N-(4-phenylthiazol-2-yl)hept-6-ynamide 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 生成 ethyl 5-(5-oxo-5-((4-phenylthiazol-2-yl)amino)pentyl)isoxazole-3-carboxylate
  参考文献：
  名称：

  Isoxazole moiety in the linker region of HDAC inhibitors adjacent to the Zn-chelating group: Effects on HDAC biology and antiproliferative activity

  摘要：

  A series of hydroxamic acid based histone deacetylase inhibitors 6-15, containing an isoxazole moiety adjacent to the Zn-chelating hydroxamic acid, is reported herein. Some of these compounds showed nanomolar activity in the HDAC isoform inhibitory assay and exhibited micro molar inhibitory activity against five pancreatic cancer cell lines. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.058