7-chloro-5-(2-fluorophenyl)-3-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-thione | 59937-49-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 7-chloro-5-(2-fluorophenyl)-3-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-thione
• 英文别名: 7-chloro-5-(2-fluoro-phenyl)-3-methyl-1,3-dihydro-benzo[e][1,4]diazepine-2-thione；7-Chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
• CAS: 59937-49-4
• 化学式: C₁₆H₁₂ClFN₂S
• 分子量: 318.802
• InChiKey: PPCLQJLAVYHNAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  56.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-chloro-5-(2-fluorophenyl)-3-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-thione 在 叔丁基过氧化氢 、 aluminum oxide 、 potassium permanganate 、 sodium methylate 、 甲基磺酰氯 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 癸烷 、 二氯甲烷 、 乙腈 为溶剂， 反应 36.5h， 生成 methyl 12-chloro-9-(2-fluorophenyl)-7-methyl-2,5,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene-4-carboxylate
  参考文献：
  名称：

  [EN] PERIPHERALLY RESTRICTED GABA POSITIVE ALLOSTERIC MODULATORS FOR THE TREATMENT OF IRRITABLE BOWEL SYNDROME AND OTHER AILMENTS OF THE PERIPHERAL NERVOUS SYSTEM
  [FR] MODULATEURS ALLOSTÉRIQUES POSITIFS DE GABA À RESTRICTION PÉRIPHÉRIQUE POUR LE TRAITEMENT DU SYNDROME DU CÔLON IRRITABLE ET AUTRES AFFECTIONS DU SYSTÈME NERVEUX PÉRIPHÉRIQUE

  摘要：

  This disclosure features chemical entities (e.g., a compound or a pharmaceutically acceptable salt thereof, or an N-oxide thereof), which are positive allosteric modulators of one or more GABA-A receptors, e.g., which are peripherally restricted, positive allosteric modulators of one or more GABA-A receptors; e.g., which are positive allosteric modulators of one or more GABA-A receptors and which selectively target the peripheral nervous system and organs of the body, and which do not substantially pass through the blood-brain barrier. Said compounds are useful e.g., for the treatment of systemic diseases of the body, e.g., diseases in which modulation of one or more peripherally restricted GABA-A receptors is beneficial (e.g., diseases or disorders which are mediated by GABA-A neuronal activitye. This disclosure also features pharmaceutical compositions containing the chemical entities described herein as well as methods of using same for the treatment of systemic diseases of the body.

  公开号：

  WO2024030543A2
• 作为产物：
  描述：

  2-氨基-5-氯-2'-氟二苯甲酮 在 劳森试剂 、 盐酸 、 氯甲酸乙酯 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 、 甲苯 为溶剂， 反应 24.0h， 生成 7-chloro-5-(2-fluorophenyl)-3-methyl-2,3-dihydro-1H-1,4-benzodiazepine-2-thione
  参考文献：
  名称：

  [EN] PERIPHERALLY RESTRICTED GABA POSITIVE ALLOSTERIC MODULATORS FOR THE TREATMENT OF IRRITABLE BOWEL SYNDROME AND OTHER AILMENTS OF THE PERIPHERAL NERVOUS SYSTEM
  [FR] MODULATEURS ALLOSTÉRIQUES POSITIFS DE GABA À RESTRICTION PÉRIPHÉRIQUE POUR LE TRAITEMENT DU SYNDROME DU CÔLON IRRITABLE ET AUTRES AFFECTIONS DU SYSTÈME NERVEUX PÉRIPHÉRIQUE

  摘要：

  This disclosure features chemical entities (e.g., a compound or a pharmaceutically acceptable salt thereof, or an N-oxide thereof), which are positive allosteric modulators of one or more GABA-A receptors, e.g., which are peripherally restricted, positive allosteric modulators of one or more GABA-A receptors; e.g., which are positive allosteric modulators of one or more GABA-A receptors and which selectively target the peripheral nervous system and organs of the body, and which do not substantially pass through the blood-brain barrier. Said compounds are useful e.g., for the treatment of systemic diseases of the body, e.g., diseases in which modulation of one or more peripherally restricted GABA-A receptors is beneficial (e.g., diseases or disorders which are mediated by GABA-A neuronal activitye. This disclosure also features pharmaceutical compositions containing the chemical entities described herein as well as methods of using same for the treatment of systemic diseases of the body.

  公开号：

  WO2024030543A2