(S)-N-methyl-4-(4-((6-oxo-5,6,6a,7,8,9-hexahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-3-yl)methyl)piperazin-1-yl)benzamide | 1236117-05-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (S)-N-methyl-4-(4-((6-oxo-5,6,6a,7,8,9-hexahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-3-yl)methyl)piperazin-1-yl)benzamide
• 英文别名: N-methyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide
• CAS: 1236117-05-7
• 化学式: C₂₃H₂₈N₆O₂
• 分子量: 420.514
• InChiKey: JGTZRVFJIMUKHO-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  80.8
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (S)-4-(4-((6-oxo-5,6,6a,7,8,9-hexahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-3-yl)methyl)piperazin-1-yl)benzoic acid 、 盐酸甲胺 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 23.0h， 以47.2%的产率得到(S)-N-methyl-4-(4-((6-oxo-5,6,6a,7,8,9-hexahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-3-yl)methyl)piperazin-1-yl)benzamide
  参考文献：
  名称：

  Poly (ADP-Ribose) Polymerase (PARP) Inhibitors

  摘要：

  披露了以下公式的化合物： 其中R1、R2、R3、R4、R5、R6、R7、X和t在规范中定义。还披露了含有这些化合物的药物组合物、试剂盒和制造物品，以及用于制备这些化合物的方法和中间体，以及使用这些化合物治疗与PARP活性相关的疾病、紊乱和状况的方法。

  公开号：

  US20100190763A1

文献信息

• Poly (ADP-Ribose) Polymerase (PARP) INHIBITORS
  申请人：Gangloff Anthony R.

  公开号：US20110158989A1

  公开（公告）日：2011-06-30

  Disclosed are compounds of the following formula: in which R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , X, and t are defined in the specification. Also disclosed are pharmaceutical compositions, kits, and articles of manufacture, which contain the compounds, methods and intermediates useful for making the compounds, and methods of using the compounds to treat diseases, disorders, and conditions related to PARP activity.

  本发明涉及以下式的化合物：其中R1，R2，R3，R4，R5，R6，R7，X和t在规范中定义。本发明还涉及含有这些化合物的制药组合物、工具箱和制造物品、制备这些化合物有用的中间体和方法，以及使用这些化合物治疗与PARP活性相关的疾病、障碍和病况的方法。
• Substituted 7,8,9,10-tetrahydro-5H-dipyrido[1,2-a:3′,2′-e]pyrazin-6(6aH)-ones
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US08124606B2

  公开（公告）日：2012-02-28

  Disclosed are compounds of the following formula: in which R1, R2, R5, R6, R7, R11, X, and m are defined in the specification. Also disclosed are pharmaceutical compositions, kits, and articles of manufacture, which contain the compounds, methods and intermediates useful for making the compounds, and methods of using the compounds to treat diseases, disorders, and conditions related to PARP activity.

  本发明公开了以下式子的化合物：其中R1、R2、R5、R6、R7、R11、X和m在说明书中有定义。本发明还公开了含有该化合物的制药组合物、试剂盒和制造物品，以及制备该化合物有用的中间体和方法，以及使用该化合物治疗与PARP活性相关的疾病、疾病和病症的方法。
• Substituted 6a,7,8,9-tetrahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-6(5H)-ones
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07928105B2

  公开（公告）日：2011-04-19

  Disclosed are compounds of the following formula: in which R1, R2, R5, R6, R7, R31, u, and X are defined in the specification. Also disclosed are pharmaceutical compositions, kits, and articles of manufacture, which contain the compounds, methods and intermediates useful for making the compounds, and methods of using the compounds to treat diseases, disorders, and conditions related to PARP activity.

  本发明揭示了下列公式的化合物：其中R1、R2、R5、R6、R7、R31、u和X在规范中定义。还揭示了含有这些化合物的制药组合物、试剂盒和制造物品，制造这些化合物有用的中间体和方法，以及使用这些化合物治疗与PARP活性相关的疾病、疾病和病状的方法。
• Substituted derivatives of pyrido[3,2-e][1,4]thiazino[4,3-a]pyrazine and pyrido[3,2-e][1,4]oxazino[4,3-a]pyrazine
  申请人：Gangloff Anthony R.

  公开号：US08450323B2

  公开（公告）日：2013-05-28

  Disclosed are compounds of the following formula: in which R1, R2, R6, R7, R12, X, and q are defined in the specification. Also disclosed are pharmaceutical compositions, kits, and articles of manufacture, which contain the compounds, methods and intermediates useful for making the compounds, and methods of using the compounds to treat diseases, disorders, and conditions related to PARP activity.

  本发明涉及以下式的化合物：其中R1、R2、R6、R7、R12、X和q在说明书中定义。本发明还涉及含有这些化合物的制药组合物、试剂盒和制造物，以及制备这些化合物的中间体和方法，以及使用这些化合物治疗与PARP活性相关的疾病、障碍和病状的方法。
• POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITORS
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20130274239A1

  公开（公告）日：2013-10-17

  Disclosed are compounds of the following formula: in which R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , X, and t are defined in the specification. Also disclosed are pharmaceutical compositions, kits, and articles of manufacture, which contain the compounds, methods and intermediates useful for making the compounds, and methods of using the compounds to treat diseases, disorders, and conditions related to PARP activity.

  本发明涉及以下式子的化合物：其中R1、R2、R3、R4、R5、R6、R7、X和t在规范中定义。本发明还涉及含有该化合物的药物组合物、试剂盒和制造物品，制备该化合物的有用中间体和方法，以及使用该化合物治疗与PARP活性相关的疾病、疾病和情况的方法。