4-isopropyl-6-[4-(1-methyl-1H-indol-5-yl)-5-benzylamino-4H-[1,2,4]triazol-3-yl]-benzene-1,3-diol | 958888-11-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-isopropyl-6-[4-(1-methyl-1H-indol-5-yl)-5-benzylamino-4H-[1,2,4]triazol-3-yl]-benzene-1,3-diol
• 英文别名: 4-[5-(Benzylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
• CAS: 958888-11-4
• 化学式: C₂₇H₂₇N₅O₂
• 分子量: 453.544
• InChiKey: LCXPQEJQXWFKHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  88.1
• 氢给体数：
  3
• 氢受体数：
  5

文献信息

• Triazole compounds that modulate Hsp90 activity
  申请人：Sun Lijun

  公开号：US20080176840A1

  公开（公告）日：2008-07-24

  The present invention relates to substituted triazole compounds and compositions comprising substituted triazole compounds. The invention further relates to methods of inhibiting the activity of Hsp90 in a subject in need thereof and methods for preventing or treating hyperproliferative disorders, such as cancer, in a subject in need thereof comprising administering to the subject a substituted triazole compound of the invention, or a composition comprising such a compound.

  本发明涉及替代三唑化合物和包含替代三唑化合物的组合物。该发明还涉及在需要的受试者中抑制Hsp90活性的方法，以及预防或治疗过度增殖性疾病，如癌症，的方法，包括向受试者施用本发明的替代三唑化合物或包含这种化合物的组合物。
• Synthesis of triazole compounds that modulate HSP90 activity
  申请人：Chimmanamada Dinesh U.

  公开号：US20080125587A1

  公开（公告）日：2008-05-29

  The present invention provides novel methods of preparing triazole compounds which inhibit the activity of Hsp90. One embodiment of the invention is directed to methods for preparing a triazole compound represented by the following Structural Formula: or a tautomer, a pharmaceutically acceptable salt, solvate, or clathrate, or a prodrug thereof, comprising the steps of: a) reacting an amide represented by the following Structural Formula: with a thionation reagent to form a thioamide; b) reacting the thioamide of step a) with hydrazine to form a hydrazonamide; c) reacting the hydrazonamide of step b) with a carbonylation or a thiocarbonylation reagent. In one embodiment, the present invention is a method of synthesis of a compound of formula (IA) or a tautomer, a pharmaceutically acceptable salt, solvate, or clathrate, or a prodrug thereof, comprising reacting a compound of formula (IIA) with an oxidizing agent, thereby producing a compound of formula (IA). The present invention is also directed to a method of preparing a compound or a tautomer thereof represented by the following Structural Formula: or a tautomer, a pharmaceutically acceptable salt, solvate, or clathrate, or a prodrug thereof. The method comprises the step of reacting a first starting compound represented by the following Structural Formula: in the presence of a mercuric salt, with a second starting compound represented by the following Structural Formula:

  本发明提供了制备三唑化合物的新方法，该化合物抑制Hsp90的活性。发明的一种实施例涉及制备由以下结构式表示的三唑化合物的方法：或其互变异构体、药学上可接受的盐、溶剂合物、包合物或前药，包括以下步骤：a)将由以下结构式表示的酰胺与硫化试剂反应以形成硫酰胺；b)将步骤a)中的硫酰胺与肼反应以形成肼酰胺；c)将步骤b)中的肼酰胺与羰基化试剂或硫代羰基化试剂反应。在一个实施例中，本发明是一种合成公式(IA)的化合物的方法：或其互变异构体、药学上可接受的盐、溶剂合物、包合物或前药，包括将公式(IIA)的化合物与氧化剂反应，从而产生公式(IA)的化合物。本发明还涉及一种制备由以下结构式表示的化合物或其互变异构体的方法：或其互变异构体、药学上可接受的盐、溶剂合物、包合物或前药。该方法包括在汞盐的存在下，将由以下结构式表示的第一起始化合物与由以下结构式表示的第二起始化合物反应。
• TRIAZOLE COMPOUNDS THAT MODULATE HSP90 ACTIVITY
  申请人：Sun Lijun

  公开号：US20110319447A1

  公开（公告）日：2011-12-29

  The present invention relates to substituted triazole compounds and compositions comprising substituted triazole compounds. The invention further relates to methods of inhibiting the activity of Hsp90 in a subject in need thereof and methods for preventing or treating hyperproliferative disorders, such as cancer, in a subject in need thereof comprising administering to the subject a substituted triazole compound of the invention, or a composition comprising such a compound.

  本发明涉及取代的三唑化合物和包含取代的三唑化合物的组合物。本发明还涉及在需要的主体中抑制Hsp90活性的方法以及预防或治疗过度增殖性疾病（如癌症）的方法，包括向主体中注射本发明的取代三唑化合物或包含这种化合物的组合物。
• US8053456B2
  申请人：——

  公开号：US8053456B2

  公开（公告）日：2011-11-08
• US8415377B2
  申请人：——

  公开号：US8415377B2

  公开（公告）日：2013-04-09