(S)-5-benzyl-N-(7-(3-hydroxy-3-methylbut-1-yn-1-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide | 2382811-41-6

• 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: (S)-5-benzyl-N-(7-(3-hydroxy-3-methylbut-1-yn-1-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
• 英文别名: Ocadusertib；5-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• CAS: 2382811-41-6
• 化学式: C₂₅H₂₅N₅O₄
• 分子量: 459.505
• InChiKey: SQBZJKIINNRUFC-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  120
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (S)-2-amino-N-(5-bromo-2-fluorophenyl)-3-hydroxy-N-methylpropanamide 在 盐酸 、 copper(l) iodide 、 四(三苯基膦)钯 、 potassium carbonate 、 caesium carbonate 、 三乙胺 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 75.0h， 生成 (S)-5-benzyl-N-(7-(3-hydroxy-3-methylbut-1-yn-1-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
  参考文献：
  名称：

  WO2019213447A5

  摘要：

  公开号：

  WO2019213447A5

文献信息

• 抑制RIP1激酶的杂环酰胺及其用途
  申请人：中国科学院上海药物研究所

  公开号：CN111138448B

  公开（公告）日：2022-08-02

  本发明涉及一种抑制RIP1激酶的杂环酰胺及其用途，特别涉及一种由通式I表示的化合物、其可药用的盐、立体异构体、对映异构体、非对映异构体、阻转异构体、光学异构体、外消旋体、多晶型物、溶剂合物或经同位素标记之化合物，包含该化合物的药物组合物及其制药用途。根据本发明的化合物对RIP1激酶介导的疾病或病症的治疗特别有效。
• RIP1 inhibitory compounds and methods for making and using the same
  申请人：Rigel Pharmaceuticals, Inc.

  公开号：US10815206B2

  公开（公告）日：2020-10-27

  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.

  本文公开了激酶抑制化合物，如受体相互作用蛋白-1（RIP1）激酶抑制剂化合物，以及包含此类抑制化合物的药物组合物和组合物。所公开的化合物、药物组合物和/或组合物可用于治疗或预防激酶相关疾病或病症，尤其是 RIP1 相关疾病或病症。
• RIP1 INHIBITORY COMPOUNDS AND METHODS FOR MAKING AND USING THE SAME
  申请人：Rigel Pharmaceuticals, Inc.

  公开号：EP3788044A1

  公开（公告）日：2021-03-10
• HETEROCYCLIC AMIDE FOR INHIBITING RIP1 KINASE AND USES THEREOF
  申请人：SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES

  公开号：US20210371430A1

  公开（公告）日：2021-12-02

  The present invention relates to a heterocyclic amide inhibiting RIP1 kinase and the use thereof, and specifically, to a compound of formula I, its pharmaceutically acceptable salts, stereoisomers, enantiomers, diastereomers, atropisomers, optical isomers, racemates, polymorphs, solvates or isotopically labeled compounds, a pharmaceutical composition comprising the compound, and the pharmaceutical use thereof. The compound is particularly effective for treatment of diseases or disorders mediated by RIP1 kinase.
• [EN] RIP1 INHIBITORY COMPOUNDS AND METHODS FOR MAKING AND USING THE SAME<br/>[FR] COMPOSÉS INHIBITEURS DE RIP1 ET LEURS PROCÉDÉS DE FABRICATION ET D'UTILISATION
  申请人：RIGEL PHARMACEUTICALS INC

  公开号：WO2021046407A1

  公开（公告）日：2021-03-11

  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.