Ethanone, 1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)- | 959283-87-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 英文名称: Ethanone, 1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-
• 英文别名: 1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
• CAS: 959283-87-5
• 化学式: C₉H₁₂N₂O
• 分子量: 164.207
• InChiKey: YDDZBVXYTXLKFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  36.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  Ethanone, 1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)- 在 哌啶 、 N-氯代丁二酰亚胺 、 三氯氧磷 、 过氧化苯甲酰 作用下， 以 四氯化碳 、 乙醚 、 乙醇 为溶剂， 生成 3-[(5-acetyl-3-chloro-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]-5-methoxy-1H-indol-2-one
  参考文献：
  名称：

  Discovery of novel indolinone-based, potent, selective and brain penetrant inhibitors of LRRK2

  摘要：

  Mutations in leucine-rich repeat kinase-2 (LRRK2) are the most common genetic cause of Parkinson's disease (PD). The most frequent kinase-enhancing mutation is the G2019S residing in the kinase activation domain. This opens up a promising therapeutic avenue for drug discovery targeting the kinase activity of LRRK2 in PD. Several LRRK2 inhibitors have been reported to date. Here, we report a selective, brain penetrant LRRK2 inhibitor and demonstrate by a competition pulldown assay in vivo target engagement in mice. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.054
• 作为产物：
  描述：

  4,5,6,7-四氢-5-氮杂吲哚 、 乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 Ethanone, 1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-
  参考文献：
  名称：

  Discovery of novel indolinone-based, potent, selective and brain penetrant inhibitors of LRRK2

  摘要：

  Mutations in leucine-rich repeat kinase-2 (LRRK2) are the most common genetic cause of Parkinson's disease (PD). The most frequent kinase-enhancing mutation is the G2019S residing in the kinase activation domain. This opens up a promising therapeutic avenue for drug discovery targeting the kinase activity of LRRK2 in PD. Several LRRK2 inhibitors have been reported to date. Here, we report a selective, brain penetrant LRRK2 inhibitor and demonstrate by a competition pulldown assay in vivo target engagement in mice. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.054