2-(2-(2-(2-(4-(5-(4-acrylamido-6-aminopyrimidin-2-ylthio)-4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl 5-((3aS,4S,6aR)-2-oxohexahydro-1Hthieno[3,4-d]imidazol-4-yl)pentanoate | 1268273-48-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 生物素及其衍生物
• 英文名称: 2-(2-(2-(2-(4-(5-(4-acrylamido-6-aminopyrimidin-2-ylthio)-4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl 5-((3aS,4S,6aR)-2-oxohexahydro-1Hthieno[3,4-d]imidazol-4-yl)pentanoate
• 英文别名: 2-(2-(2-(2-(4-(5-(4-acrylamido-6-aminopyrimidin-2-ylthio)-4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate；2-[2-[2-[2-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• CAS: 1268273-48-8
• 化学式: C₃₅H₅₂N₁₀O₉S₂
• 分子量: 820.991
• InChiKey: IUFORQJMSLNIRD-MOMDTQCHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  56
• 可旋转键数：
  25
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  277
• 氢给体数：
  4
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  2-(2-(2-(2-(4-(5-(4,6-diaminopyrimidin-2-ylthio)-4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethanol 在 4-二甲氨基吡啶 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 19.0h， 生成 2-(2-(2-(2-(4-(5-(4-acrylamido-6-aminopyrimidin-2-ylthio)-4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl 5-((3aS,4S,6aR)-2-oxohexahydro-1Hthieno[3,4-d]imidazol-4-yl)pentanoate
  参考文献：
  名称：

  [EN] HEAT SHOCK PROTEIN BINDING COMPOUNDS, COMPOSITIONS, AND METHODS FOR MAKING AND USING SAME
  [FR] COMPOSÉS DE LIAISON À UNE PROTÉINE DE CHOC THERMIQUE, COMPOSITIONS ET PROCÉDÉS POUR LES FABRIQUER ET LES UTILISER

  摘要：

  公开号：

  WO2011022440A9

文献信息

• HEAT SHOCK PROTEIN BINDING COMPOUNDS, COMPOSITIONS, AND METHODS FOR MAKING AND USING SAME
  申请人：Chiosis Gabriela

  公开号：US20120252818A1

  公开（公告）日：2012-10-04

  The present subject matter relates to a compound represented by the general formula (I) or (I′) or a pharmacologically acceptable salt thereof; pharmaceutical compositions containing at least one of these compounds; methods of making at least one of these compounds; methods of using at least one of these compounds for treating and/or preventing various cancers and/or proliferation disorders; methods of using at least one of these compounds for monitoring the effectiveness of an anticancer therapy against various cancers. In one embodiment, the subject matter relates to compounds that bind with a level of specificity to heat shock protein 70 (Hsp70). In another embodiment, the subject matter relates to compounds that bind with a level of specificity to inhibit both heat shock protein 70 (Hsp70) and heat shock cognate protein 70 (Hsc70).

  本主题涉及一种由通式(I)或(I′)表示的化合物或其药学上可接受的盐；包含至少一种这些化合物的制药组合物；制备至少一种这些化合物的方法；使用至少一种这些化合物治疗和/或预防各种癌症和/或增殖障碍的方法；使用至少一种这些化合物监测抗癌治疗对各种癌症的有效性的方法。在一种实施方式中，本主题涉及与热休克蛋白70（Hsp70）具有特异性结合的化合物。在另一种实施方式中，本主题涉及与具有特异性抑制热休克蛋白70（Hsp70）和热休克同源蛋白70（Hsc70）的化合物的结合。
• Heat shock protein binding compounds, compositions, and methods for making and using same
  申请人：Memorial Sloan-Kettering Cancer Center

  公开号：US10758538B2

  公开（公告）日：2020-09-01

  The present subject matter relates to a compound represented by the general formula (I) or (I′) or a pharmacologically acceptable salt thereof; pharmaceutical compositions containing at least one of these compounds; methods of making at least one of these compounds; methods of using at least one of these compounds for treating and/or preventing various cancers and/or proliferation disorders; methods of using at least one of these compounds for monitoring the effectiveness of an anticancer therapy against various cancers. In one embodiment, the subject matter relates to compounds that bind with a level of specificity to heat shock protein 70 (Hsp70). In another embodiment, the subject matter relates to compounds that bind with a level of specificity to inhibit both heat shock protein 70 (Hsp70) and heat shock cognate protein 70 (Hsc70).

  本主题涉及通式(I)或(I′)代表的化合物或其药理学上可接受的盐；含有至少一种这些化合物的药物组合物；制造至少一种这些化合物的方法；使用至少一种这些化合物治疗和/或预防各种癌症和/或增殖障碍的方法；使用至少一种这些化合物监测抗癌疗法对各种癌症的疗效的方法。在一个实施方案中，该主题涉及与热休克蛋白 70（Hsp70）具有一定特异性结合的化合物。在另一个实施方案中，本发明涉及的化合物具有一定程度的特异性，可同时抑制热休克蛋白70（Hsp70）和热休克同源蛋白70（Hsc70）。
• [EN] HEAT SHOCK PROTEIN BINDING COMPOUNDS, COMPOSITIONS, AND METHODS FOR MAKING AND USING SAME<br/>[FR] COMPOSÉS DE LIAISON À UNE PROTÉINE DE CHOC THERMIQUE, COMPOSITIONS ET PROCÉDÉS POUR LES FABRIQUER ET LES UTILISER
  申请人：MEMORIAL SLOAN KETTERING CANCER CENTER

  公开号：WO2011022440A9

  公开（公告）日：2016-11-10
• 2-(Pyrimidin-5-yl)-thiopyrimidine derivatives as Hsp70 and Hsc70 modulators for the treatment of proliferative disorders
  申请人：Memorial Sloan-Kettering Cancer Center

  公开号：EP2467142B1

  公开（公告）日：2016-09-21
• EP3205647A2
  申请人：——

  公开号：EP3205647A2

  公开（公告）日：2017-08-16