| 1301178-02-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• CAS: 1301178-02-8
• 化学式: C₂₉H₃₉BrN₄O₃
• 分子量: 571.558
• InChiKey: HTKVXTHPVZBDHS-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.01
• 重原子数：
  37.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  96.15
• 氢给体数：
  2.0
• 氢受体数：
  6.0

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， 生成 (S)-4-(2-(2-((3-aminobutyl)amino)ethyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-2-bromobenzonitrile
  参考文献：
  名称：

  Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity

  摘要：

  A novel series of macrocyclic ortho-aminobenzamide Hsp90 inhibitors is reported. A basic nitrogen within the tether linking the aniline nitrogen atom to a tetrahydroindolone moiety allowed access to compounds with good physical properties. Important structure-activity relationship information was obtained from this series which led to the discovery of a soluble and stable compound which is potent in an Hsp90 binding and cell-proliferation assay. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.101
• 作为产物：
  描述：

  4-(2-allyl-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-2-bromobenzonitrile 在 sodium periodate 、 四氧化锇 、 silica gel 、 三乙酰氧基硼氢化钠 、 N-甲基吗啉氧化物 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 、 叔丁醇 为溶剂， 生成
  参考文献：
  名称：

  Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity

  摘要：

  A novel series of macrocyclic ortho-aminobenzamide Hsp90 inhibitors is reported. A basic nitrogen within the tether linking the aniline nitrogen atom to a tetrahydroindolone moiety allowed access to compounds with good physical properties. Important structure-activity relationship information was obtained from this series which led to the discovery of a soluble and stable compound which is potent in an Hsp90 binding and cell-proliferation assay. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.101