<<(8-chloro-10,11-dihydrodibenz<1,4>oxazepin-10-yl)carbonyl>amino>acetic acid | 149454-41-1

• 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: <<(8-chloro-10,11-dihydrodibenz<1,4>oxazepin-10-yl)carbonyl>amino>acetic acid
• 英文别名: 2-[[(8-chlorodibenz[b,f][1,4]oxazepin-10(11H)-yl)carbonyl]amino]acetic acid；2-[(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)amino]acetic acid
• CAS: 149454-41-1
• 化学式: C₁₆H₁₃ClN₂O₄
• 分子量: 332.743
• InChiKey: NNUJBKSBILAYNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  78.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  <<(8-chloro-10,11-dihydrodibenz<1,4>oxazepin-10-yl)carbonyl>amino>acetic acid 在 哌啶 、 双氧水 、 苄基三甲基氢氧化铵 、 溶剂黄146 、 三乙胺 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 61.0h， 生成 8-chloro-N-[4-(ethylsulfonyl)-2-oxobutyl]dibenz[b,f][1,4]oxazepin-10(11H)-carboxamide
  参考文献：
  名称：

  Aminoacetyl Moiety as a Potential Surrogate for Diacylhydrazine Group of SC-51089, a Potent PGE₂ Antagonist, and Its Analogs

  摘要：

  8-Chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-3-(4-pyridinyl)propyl]hydrazide, monohydrochloride (1, SC-51089) is a functional PGE(2) antagonist selective for the EP(1) receptor subtype with antinociceptive activity. During metabolism in cultured rat hepatocytes, SC-51089, which contains a diacylhydrazine moiety, has been shown to release hydrazine. Analogs of SC-51089, in which the diacylhydrazine functionality has been replaced by isosteric and isoelectronic groups, have been synthesized and have been shown to be analgesics and PGE(2) antagonists of the EP(1) subtype. This report discusses the structure-activity relationships within these series.

  DOI：

  10.1021/jm950454k
• 作为产物：
  描述：

  8-chloro-10,11-dihydrodibenz[b,f][1,4]oxazepine 在 sodium hydroxide 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 36.0h， 生成 <<(8-chloro-10,11-dihydrodibenz<1,4>oxazepin-10-yl)carbonyl>amino>acetic acid
  参考文献：
  名称：

  Aminoacetyl Moiety as a Potential Surrogate for Diacylhydrazine Group of SC-51089, a Potent PGE₂ Antagonist, and Its Analogs

  摘要：

  8-Chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-3-(4-pyridinyl)propyl]hydrazide, monohydrochloride (1, SC-51089) is a functional PGE(2) antagonist selective for the EP(1) receptor subtype with antinociceptive activity. During metabolism in cultured rat hepatocytes, SC-51089, which contains a diacylhydrazine moiety, has been shown to release hydrazine. Analogs of SC-51089, in which the diacylhydrazine functionality has been replaced by isosteric and isoelectronic groups, have been synthesized and have been shown to be analgesics and PGE(2) antagonists of the EP(1) subtype. This report discusses the structure-activity relationships within these series.

  DOI：

  10.1021/jm950454k

文献信息

• Substituted dibenzoxazepine and dibenzthiazepine carbamate compounds,
  申请人：G. D. Searle & Co.

  公开号：US05441950A1

  公开（公告）日：1995-08-15

  The present invention provides substituted dibenzoxazepine and dibenzthiazepine compounds of Formula I: ##STR1## which are useful as analgesic agents for the treatment of pain, pharmaceutical compositions comprising a therapeutically-effective amount of a compound of Formula I in combination with a pharmaceutically-acceptable carrier, and a method for eliminating or ameliorating pain in an animal comprising administering a therapeutically-effective amount of a compound of Formula I to the animal.

  本发明提供了一种替代二苯并噁唑和二苯并噻唑化合物，其化学式为I：##STR1## 该化合物可用作镇痛剂，用于治疗疼痛，包括含有化合物I的治疗有效量与药学可接受载体的药物组合物，以及一种通过向动物施用化合物I的治疗有效量来消除或减轻疼痛的方法。
• Substituted dibenzoxazepine urea compounds, pharmaceutical compositions
  申请人：G.D. Searle & Co.

  公开号：US05661146A1

  公开（公告）日：1997-08-26

  The present invention provides substituted dibenzoxazepine and dibenzthiazepine compounds of Formula I: ##STR1## which are useful as analgesic agents for the treatment of pain, pharmaceutical compositions comprising a therapeutically-effective amount of a compound of Formula I in combination with a pharmaceutically-acceptable carrier, and a method for eliminating or ameliorating pain in an animal comprising administering a therapeutically-effective amount of a compound of Formula I to the animal.

  本发明提供了一种替代二苯并噁唑和二苯并噻唑化合物，其化学式为I：##STR1## 该化合物可用作镇痛剂，用于治疗疼痛，制备了药物组合物，该组合物包含化合物I的治疗有效量和药用可接受载体，并提供了一种消除或缓解动物疼痛的方法，该方法包括向动物内部给予化合物I的治疗有效量。
• US5441950A
  申请人：——

  公开号：US5441950A

  公开（公告）日：1995-08-15
• US5449675A
  申请人：——

  公开号：US5449675A

  公开（公告）日：1995-09-12
• US5661146A
  申请人：——

  公开号：US5661146A

  公开（公告）日：1997-08-26