(R)-1-(pyridin-4-yl)-2-(2,4,5-trifluorophenyl)ethanamine | 1159577-43-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (R)-1-(pyridin-4-yl)-2-(2,4,5-trifluorophenyl)ethanamine
• 英文别名: (1R)-1-pyridin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine
• CAS: 1159577-43-1
• 化学式: C₁₃H₁₁F₃N₂
• 分子量: 252.239
• InChiKey: YOTFZLCOHHPLRI-CYBMUJFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  38.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  二碳酸二叔丁酯 、 (R)-1-(pyridin-4-yl)-2-(2,4,5-trifluorophenyl)ethanamine 以 1,4-二氧六环 为溶剂， 生成
  参考文献：
  名称：

  Piperidinyl-2-phenethylamino inhibitors of DPP-IV for the treatment of Type 2 diabetes

  摘要：

  A highly ligand efficient lead molecule was rapidly developed into a DPP-IV selective candidate series using focused small library synthesis. A significant hurdle for series advancement was genetic safety since some agents in this series impaired chromosome division that was detected using the in vitro micronucleus assay. A recently developed high-throughput imaging-based in vitro micronucleus assay enabled the identification of chemical space with a low probability of micronucleus activity. Advanced profiling of a subset within this space identified a compound with a clean safety pro. le, an acceptable human DPP-IV inhibition pro. le based on the rat PK/PD model and a projected human dose that was suitable for clinical development. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.099
• 作为产物：
  描述：

  (1S,2S,5S)-2,6,6-trimethyl-3-(((R)-1-(pyridin-4-yl)-2-(2,4,5-trifluorophenyl)ethyl)imino)bicyclo[3.1.1]heptan-2-ol 在 羟胺 作用下， 以 乙醇 为溶剂， 生成 (R)-1-(pyridin-4-yl)-2-(2,4,5-trifluorophenyl)ethanamine
  参考文献：
  名称：

  Piperidinyl-2-phenethylamino inhibitors of DPP-IV for the treatment of Type 2 diabetes

  摘要：

  A highly ligand efficient lead molecule was rapidly developed into a DPP-IV selective candidate series using focused small library synthesis. A significant hurdle for series advancement was genetic safety since some agents in this series impaired chromosome division that was detected using the in vitro micronucleus assay. A recently developed high-throughput imaging-based in vitro micronucleus assay enabled the identification of chemical space with a low probability of micronucleus activity. Advanced profiling of a subset within this space identified a compound with a clean safety pro. le, an acceptable human DPP-IV inhibition pro. le based on the rat PK/PD model and a projected human dose that was suitable for clinical development. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.099