2-((1S,2S,3S,4R)-4-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino-5-propylthio-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl)oxy)ethyl nicotinate | 1381841-48-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并吡啶类
• 英文名称: 2-((1S,2S,3S,4R)-4-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino-5-propylthio-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl)oxy)ethyl nicotinate
• 英文别名: 2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl pyridine-3-carboxylate
• CAS: 1381841-48-0
• 化学式: C₂₉H₃₁F₂N₇O₅S
• 分子量: 627.672
• InChiKey: FRGLYMYFBWKRAN-PURYDZRESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  44
• 可旋转键数：
  13
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  183
• 氢给体数：
  3
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  在 碘 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 2-((1S,2S,3S,4R)-4-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino-5-propylthio-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl)oxy)ethyl nicotinate
  参考文献：
  名称：

  Synthesis and biological evaluation of ticagrelor derivatives as novel antiplatelet agents

  摘要：

  Ticagrelor (1) is the first reversible P2Y12 receptor antagonist blocking adenine diphosphate (ADP)-induced platelet aggregation with rapid onset and offset of effects. In this study, synthesis of ticagrelor and its derivatives has been accomplished in a convergent way. The compound design was based on modifications of ticagrelor and its major metabolite (33) in order to ameliorate their pharmacokinetic properties and dosing profile. The final compounds (1a-g, 35a-g) were evaluated for their inhibitory effect on ADP-induced platelet aggregation in rats. The assay results showed that some compounds (e. g., 1b, 1d, 33, 35b, 35f) exhibited comparable potency with that of ticagrelor. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.050