4-(7-Oxo-1,3,4,6,7,12b-hexahydro-2H-indolo[2,3-a]quinolizin-12-yl)-butyric acid | 692782-47-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 4-(7-Oxo-1,3,4,6,7,12b-hexahydro-2H-indolo[2,3-a]quinolizin-12-yl)-butyric acid
• CAS: 692782-47-1
• 化学式: C₁₉H₂₂N₂O₃
• 分子量: 326.395
• InChiKey: NVNHESWSMCWKFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  62.54
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  5-甲基糠胺 、 4-(7-Oxo-1,3,4,6,7,12b-hexahydro-2H-indolo[2,3-a]quinolizin-12-yl)-butyric acid 在 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 N-[(5-methylfuran-2-yl)methyl]-4-(7-oxo-1,2,3,4,6,12b-hexahydroindolo[2,3-a]quinolizin-12-yl)butanamide
  参考文献：
  名称：

  Design and synthesis of indolo[2,3-a]quinolizin-7-one inhibitors of the ZipA–FtsZ interaction

  摘要：

  The binding of FtsZ to ZipA is a potential target for antibacterial therapy. Based on a small molecule inhibitor of the ZipA-FtsZ interaction, a parallel synthesis of small molecules was initiated which targeted a key region of ZipA involved in FtsZ binding. The X-ray crystal structure of one of these molecules complexed with ZipA was solved. The structure revealed an unexpected binding mode, facilitated by desolvation of a loosely bound surface water.

  DOI：

  10.1016/j.bmcl.2004.01.028
• 作为产物：
  描述：

  2-acetylpyridine phenylhydrazone 在 platinum(IV) oxide 氢氧化钾 、 PPA 、 甲烷磺酸 、 氢气 、 四丁基碘化铵 、 sodium carbonate 、 溶剂黄146 作用下， 以 二甲基亚砜 为溶剂， 55.0~180.0 ℃ 、344.74 kPa 条件下， 生成 4-(7-Oxo-1,3,4,6,7,12b-hexahydro-2H-indolo[2,3-a]quinolizin-12-yl)-butyric acid
  参考文献：
  名称：

  Design and synthesis of indolo[2,3-a]quinolizin-7-one inhibitors of the ZipA–FtsZ interaction

  摘要：

  The binding of FtsZ to ZipA is a potential target for antibacterial therapy. Based on a small molecule inhibitor of the ZipA-FtsZ interaction, a parallel synthesis of small molecules was initiated which targeted a key region of ZipA involved in FtsZ binding. The X-ray crystal structure of one of these molecules complexed with ZipA was solved. The structure revealed an unexpected binding mode, facilitated by desolvation of a loosely bound surface water.

  DOI：

  10.1016/j.bmcl.2004.01.028