| 955879-97-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• CAS: 955879-97-7
• 化学式: C₂₃H₂₆N₂O₄
• 分子量: 394.47
• InChiKey: CQYSWGMFMJFXIK-PKDNWHCCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.47
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  75.71
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以73%的产率得到C₁₉H₁₈N₂O₄
  参考文献：
  名称：

  Novel orally active, dibenzazepinone-based γ-secretase inhibitors

  摘要：

  Structural modifications of the gamma-secretase inhibitor, LY411575, led to a malonamide analogue with potent inhibitory activity in vitro, but disappointing activity in a mouse model of Alzheimer's disease. Identification and replacement of a metabolically labile position provided an improved compound (RIS),(S)-13 with high in vitro activity (IC50 = 1.7 nM), and in vivo activity after oral administration (MED = 3 mg/kg). Further modifications gave an equipotent carbamate analogue 14 with improved molecular properties. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.078
• 作为产物：
  描述：

  (S)-7-氨基-5-甲基-5,7-二氢-6H-二苯并[b,d]氮杂革-6-酮 、 3-(叔丁氧基)-2-甲基-3-氧代丙酸 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 以48%的产率得到
  参考文献：
  名称：

  Novel orally active, dibenzazepinone-based γ-secretase inhibitors

  摘要：

  Structural modifications of the gamma-secretase inhibitor, LY411575, led to a malonamide analogue with potent inhibitory activity in vitro, but disappointing activity in a mouse model of Alzheimer's disease. Identification and replacement of a metabolically labile position provided an improved compound (RIS),(S)-13 with high in vitro activity (IC50 = 1.7 nM), and in vivo activity after oral administration (MED = 3 mg/kg). Further modifications gave an equipotent carbamate analogue 14 with improved molecular properties. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.078