(6S)-tert-butyl 6-(2-(tert-butoxy)-2-oxoethyl)-2,3,9-trimethyl-4-oxo-4H-isoxazolo[5,4-c]thieno[2,3-e]azepine-5(6H)-carboxylate | 1380089-55-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡唑类
• 英文名称: (6S)-tert-butyl 6-(2-(tert-butoxy)-2-oxoethyl)-2,3,9-trimethyl-4-oxo-4H-isoxazolo[5,4-c]thieno[2,3-e]azepine-5(6H)-carboxylate
• 英文别名: (6S)-tert-butyl 6-(2-(tert-butoxy)-2-oxoethyl)-2,3,9-trimethyl-4-oxo-4H-isoxazolo[5,4-c]t ieno[2,3-e]azepine-5(6H)-carboxylate；tert-butyl (9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-8-carboxylate
• CAS: 1380089-55-3
• 化学式: C₂₃H₃₀N₂O₆S
• 分子量: 462.567
• InChiKey: JMKWZJVNFJAZCC-AWEZNQCLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (6S)-tert-butyl 6-(2-(tert-butoxy)-2-oxoethyl)-2,3,9-trimethyl-4-oxo-4H-isoxazolo[5,4-c]thieno[2,3-e]azepine-5(6H)-carboxylate 在 碘 、 magnesium 、 1,2-二溴乙烷 、 三氟乙酸 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 5.5h， 生成
  参考文献：
  名称：

  Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors

  摘要：

  The identification of a novel series of small molecule BET inhibitors is described. Using crystallographic binding modes of an amino-isoxazole fragment and known BET inhibitors, a structure-based drug design effort lead to a novel isoxazole azepine scaffold. This scaffold showed good potency in biochemical and cellular assays and oral activity in an in vivo model of BET inhibition.

  DOI：

  10.1021/ml4001485
• 作为产物：
  描述：

  methyl 2-(5-((S)-3-(tert-butoxy)-1-((S)-1,1-dimethylethylsulfinamido)-3-oxopropyl)-3-methylisoxazol-4-yl)-4,5-dimethylthiophene-3-carboxylate 在 盐酸 、 4-二甲氨基吡啶 、 异丙基溴化镁 作用下， 以 四氢呋喃 、 2-甲基四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 反应 0.75h， 生成 (6S)-tert-butyl 6-(2-(tert-butoxy)-2-oxoethyl)-2,3,9-trimethyl-4-oxo-4H-isoxazolo[5,4-c]thieno[2,3-e]azepine-5(6H)-carboxylate
  参考文献：
  名称：

  Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors

  摘要：

  The identification of a novel series of small molecule BET inhibitors is described. Using crystallographic binding modes of an amino-isoxazole fragment and known BET inhibitors, a structure-based drug design effort lead to a novel isoxazole azepine scaffold. This scaffold showed good potency in biochemical and cellular assays and oral activity in an in vivo model of BET inhibition.

  DOI：

  10.1021/ml4001485

文献信息

• BROMODOMAIN INHIBITORS AND USES THEREOF
  申请人：Albrecht Brian K.

  公开号：US20120157428A1

  公开（公告）日：2012-06-21

  The present invention relates to compounds useful as inhibitors of bromodomain-containing proteins. The invention also provides pharmaceutically acceptable compositions comprising compounds of the present invention and methods of using said compositions in the treatment of various disorders.

  本发明涉及用作抑制含有溴结构域的蛋白质的化合物。本发明还提供了包括本发明化合物的药学上可接受的组合物，以及使用该组合物治疗各种疾病的方法。
• Bromodomain inhibitors and uses thereof
  申请人：Albrecht Brian K.

  公开号：US08796261B2

  公开（公告）日：2014-08-05

  The present invention relates to compounds useful as inhibitors of bromodomain-containing proteins. The invention also provides pharmaceutically acceptable compositions comprising compounds of the present invention and methods of using said compositions in the treatment of various disorders.

  本发明涉及用作抑制含溴域蛋白的化合物。本发明还提供了包含本发明化合物的药学上可接受的组合物以及使用该组合物治疗各种疾病的方法。
• [EN] BROMODOMAIN INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE BROMODOMAINES ET LEURS UTILISATIONS
  申请人：CONSTELLATION PHARMACEUTICALS INC

  公开号：WO2012075383A3

  公开（公告）日：2012-08-16
• US8796261B2
  申请人：——

  公开号：US8796261B2

  公开（公告）日：2014-08-05
• US9522920B2
  申请人：——

  公开号：US9522920B2

  公开（公告）日：2016-12-20