(1R,2S,3R,5R)-3-(4-(cyclopropylamino)-7H-pyrrolo[2,3-d ]pyrimidin-7-yl)-5-((methyl( 4-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)butyl)amino)methyl)cyclopentane-1,2-diol | 1379540-42-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: (1R,2S,3R,5R)-3-(4-(cyclopropylamino)-7H-pyrrolo[2,3-d ]pyrimidin-7-yl)-5-((methyl( 4-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)butyl)amino)methyl)cyclopentane-1,2-diol
• 英文别名: (1R,2S,3R,5R)-3-(4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-((methyl(4-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)butyl)amino)methyl)cyclopentane-1,2-diol；(1R,2S,3R,5R)-3-[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-5-{[methyl({4-[6-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]butyl})amino]methyl}cyclopentane-1,2-diol；(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
• CAS: 1379540-42-7
• 化学式: C₂₈H₃₄F₃N₇O₂
• 分子量: 557.619
• InChiKey: NXTNUYGGXWDCCU-MJKPMQHNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  40
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  115
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  (1R,2S,3R,5R)-3-(4-(cyclopropylamino)-7H-pyrrolo[2,3-d ]pyrimidin-7-yl)-5-((methyl( 4-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)butyl)amino)methyl)cyclopentane-1,2-diol 在 甲醇 、 乙酰氯 作用下， 以35.7%的产率得到(1R,2S,3R,5R)-3-[4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-5-{[methyl({4-[6-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]butyl})amino]methyl}cyclopentane-1,2-diol trihydrochloride
  参考文献：
  名称：

  [EN] CARBOCYCLE-SUBSTITUTED PURINE AND 7-DEAZAPURINE COMPOUNDS
  [FR] PURINE SUBSTITUÉE PAR UN CARBOCYCLE ET COMPOSÉS DE 7-DÉAZAPURINE

  摘要：

  公开号：

  WO2012075492A3
• 作为产物：
  描述：

  7-[(3aS,4R,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidine-4-amine 在 盐酸 、 甲醇 、 水 、 三甲基膦 作用下， 以 四氢呋喃 、 甲醇 、 1,2-二氯乙烷 为溶剂， 反应 12.0h， 生成 (1R,2S,3R,5R)-3-(4-(cyclopropylamino)-7H-pyrrolo[2,3-d ]pyrimidin-7-yl)-5-((methyl( 4-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)butyl)amino)methyl)cyclopentane-1,2-diol
  参考文献：
  名称：

  [EN] CARBOCYCLE-SUBSTITUTED PURINE AND 7-DEAZAPURINE COMPOUNDS
  [FR] PURINE SUBSTITUÉE PAR UN CARBOCYCLE ET COMPOSÉS DE 7-DÉAZAPURINE

  摘要：

  公开号：

  WO2012075492A3

文献信息

• Inhibitors of protein methyltransferase DOT1L and methods of use thereof
  申请人：Epizyme, Inc.

  公开号：US10112968B2

  公开（公告）日：2018-10-30

  The present invention relates to DOT1L inhibitors and methods of identifying, designing, or optimizing them. The present invention also relates to crystals of DOT1L-inhibitor complexes, the crystal structures thereof, and the use of the crystal structures. Also disclosed are pharmaceutical compositions containing these DOT1L inhibitors and methods of treating disorders in which DOT1-mediated protein methylation plays a part, such as cancer and neurological disorders, by administering these compounds and pharmaceutical compositions to subjects in need thereof.

  本发明涉及 DOT1L 抑制剂及其鉴定、设计或优化方法。本发明还涉及 DOT1L 抑制剂复合物的晶体、其晶体结构以及晶体结构的使用。本发明还公开了含有这些 DOT1L 抑制剂的药物组合物，以及通过向有需要的受试者施用这些化合物和药物组合物来治疗 DOT1 介导的蛋白质甲基化起作用的疾病（如癌症和神经系统疾病）的方法。
• CARBOCYCLE-SUBSTITUTED PURINE AND 7-DEAZAPURINE COMPOUNDS
  申请人：Epizyme, Inc.

  公开号：EP2646441B1

  公开（公告）日：2015-12-02
• Combination Therapy for Treating Cancer
  申请人：Epizyme, Inc.

  公开号：US20140323421A1

  公开（公告）日：2014-10-30

  The present invention relates to compositions comprising inhibitors of human histone methyltransferase DOT1L and one or more therapeutic agents, particularly anticancer agents, and methods of combination therapy for administering to subjects in need thereof for the treatment of cancer.
• INHIBITORS OF PROTEIN METHYLTRANSFERASE DOT1L AND METHODS OF USE THEREOF
  申请人：Epizyme, Inc.

  公开号：US20150284422A1

  公开（公告）日：2015-10-08

  The present invention relates to DOT1L inhibitors and methods of identifying, designing, or optimizing them. The present invention also relates to crystals of DOT1L-inhibitor complexes, the crystal structures thereof, and the use of the crystal structures. Also disclosed are pharmaceutical compositions containing these DOT1L inhibitors and methods of treating disorders in which DOT1-mediated protein methylation plays a part, such as cancer and neurological disorders, by administering these compounds and pharmaceutical compositions to subjects in need thereof.
• DOT1L INHIBITORS FOR USE IN THE TREATMENT OF LEUKEMIA
  申请人：EPIZYME, INC.

  公开号：US20150342979A1

  公开（公告）日：2015-12-03

  The present invention relates to DOT1L inhibitors. The present invention also relates to pharmaceutical compositions containing these compounds and methods of treating disorders in which DOT1-mediated protein methylation plays a part, such as cancer, by administering these compounds and pharmaceutical compositions to subjects in need thereof.