5-benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-3-yl)-4H-1,2,4-triazole-3-carboxamide | 2125450-76-0

• 物质功能分类: 医药中间体
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 5-benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-3-yl)-4H-1,2,4-triazole-3-carboxamide
• 英文别名: Eclitasertib；5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• CAS: 2125450-76-0
• 化学式: C₁₉H₁₈N₆O₃
• 分子量: 378.39
• InChiKey: XUZICJHIIJCKQQ-ZDUSSCGKSA-N

物化性质

• 密度：
  1.44±0.1 g/cm3(Predicted)
• 溶解度：
  DMSO：125 mg/mL（330.36 mM；需要超声波）

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-(tert-butoxycarbonyl)-O-(2-nitropyridin-3-yl)-L-serine 在 盐酸 、 palladium on activated carbon 、 氢气 、 caesium carbonate 、 N,N-二异丙基乙胺 、 O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 生成 5-benzyl-N-(5-methyl-4-oxo-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-3-yl)-4H-1,2,4-triazole-3-carboxamide
  参考文献：
  名称：

  Structure-based bioisosterism design of thio-benzoxazepinones as novel necroptosis inhibitors

  摘要：

  DOI：

  10.1016/j.ejmech.2021.113484

文献信息

• [EN] RIP1K INHIBITORS<br/>[FR] INHIBITEURS DE RIP1K
  申请人：RIGEL PHARMACEUTICALS INC

  公开号：WO2021203011A1

  公开（公告）日：2021-10-07

  Disclosed herein are kinase inhibitory compounds, such as a receptor-interacting protein-1 (RIP1) kinase inhibitor compounds, as well as pharmaceutical compositions and combinations comprising such inhibitory compounds. The disclosed compounds, pharmaceutical compositions, and/or combinations may be used to treat or prevent a kinase-associated disease or condition, particularly a RIP1-associated disease or condition.

  披露的是激酶抑制化合物，例如受体相互作用蛋白-1（RIP1）激酶抑制化合物，以及包含此类抑制化合物的药物组合物和组合。所披露的化合物、药物组合物和/或组合可用于治疗或预防与激酶相关的疾病或状况，尤其是与RIP1相关的疾病或状况。
• INHIBITORS OF RECEPTOR-INTERACTING PROTEIN KINASE 1
  申请人：Denali Therapeutics Inc.

  公开号：EP3414239A2

  公开（公告）日：2018-12-19
• COMPOUNDS, COMPOSITIONS AND METHODS
  申请人：Denali Therapeutics Inc.

  公开号：US20170226127A1

  公开（公告）日：2017-08-10

  The present disclosure relates generally to compounds and compositions, and their use as kinase inhibitors.
• Compounds, Compositions and Methods
  申请人：Denali Therapeutics Inc.

  公开号：US20200317691A1

  公开（公告）日：2020-10-08

  The present disclosure relates generally to compounds and compositions, and their use as kinase inhibitors.
• RIP1K INHIBITORS
  申请人：Rigel Pharmaceuticals, Inc.

  公开号：US20210317135A1

  公开（公告）日：2021-10-14

  Disclosed herein are kinase inhibitory compounds, such as a receptor-interacting protein-1 (RIP1) kinase inhibitor compounds, as well as pharmaceutical compositions and combinations comprising such inhibitory compounds. The disclosed compounds, pharmaceutical compositions, and/or combinations may be used to treat or prevent a kinase-associated disease or condition, particularly a RIP1-associated disease or condition.