| 1045714-20-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• CAS: 1045714-20-2
• 化学式: C₁₉H₂₅N₃O₃
• 分子量: 343.426
• InChiKey: QVQBWONVNCQYMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.51
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  58.85
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 铁粉 、 氯化铵 作用下， 生成
  参考文献：
  名称：

  Structure-based optimization of a potent class of arylamide FMS inhibitors

  摘要：

  An anti-inflammatory 1,2,4-phenylenetriamine-containing series of FMS inhibitors with a potential to form reactive metabolites was transformed into a series with equivalent potency by incorporation of carbon-based replacement groups. Structure-based modeling provided the framework to efficiently effect this transformation and restore potencies to previous levels. This optimization removed a risk factor for potential idiosyncratic drug reactions. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.059
• 作为产物：
  描述：

  吗啉 、 生成
  参考文献：
  名称：

  Structure-based optimization of a potent class of arylamide FMS inhibitors

  摘要：

  An anti-inflammatory 1,2,4-phenylenetriamine-containing series of FMS inhibitors with a potential to form reactive metabolites was transformed into a series with equivalent potency by incorporation of carbon-based replacement groups. Structure-based modeling provided the framework to efficiently effect this transformation and restore potencies to previous levels. This optimization removed a risk factor for potential idiosyncratic drug reactions. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.059