5-(pyridin-4-yl)isoindoline | 1258507-86-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 5-(pyridin-4-yl)isoindoline
• CAS: 1258507-86-6
• 化学式: C₁₃H₁₂N₂
• 分子量: 196.252
• InChiKey: TUALJCHVBAAQLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.35
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  24.92
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (S)-2-(1-甲基-2,2,2-三氟乙氧基)-5-甲基磺酰基苯甲酸 、 5-(pyridin-4-yl)isoindoline 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-(pyridin-4-yl)isoindolin-2-yl)methanone
  参考文献：
  名称：

  Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors

  摘要：

  Benzoylisoindolines were discovered as a novel structural class of GlyT1 inhibitors. SAR studies and subsequent lead optimization efforts focused primarily on addressing hERG liability and on improving in vivo efficacy resulted in the identification of potent GlyT1 inhibitors displaying excellent selectivity and in vivo PD and PK profiles. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.124
• 作为产物：
  描述：

  tert-butyl 5-(pyridin-4-yl)isoindoline-2-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 5-(pyridin-4-yl)isoindoline
  参考文献：
  名称：

  Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors

  摘要：

  Benzoylisoindolines were discovered as a novel structural class of GlyT1 inhibitors. SAR studies and subsequent lead optimization efforts focused primarily on addressing hERG liability and on improving in vivo efficacy resulted in the identification of potent GlyT1 inhibitors displaying excellent selectivity and in vivo PD and PK profiles. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.124

文献信息

• COMPOUNDS INHIBITING TDG ACTIVITY
  申请人：Epitas Biosciences (Shanghai) Co., Ltd.

  公开号：EP3971180A1

  公开（公告）日：2022-03-23

  The present invention provides a class of compounds inhibiting TDG activity. Specifically, the present invention provides a compound having a novel structure as shown in formula I. The small molecule inhibitor of the present invention has an excellent inhibitory effect on TDG.

  本发明提供了一类抑制TDG活性的化合物。具体来说，本发明提供了一种具有如公式I所示新结构的化合物。本发明的小分子抑制剂对TDG具有优异的抑制效果。