(1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-((((3-((6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)methyl)cyclobutyl)methyl)(isopropyl)amino)methyl)cyclopentane-1,2-diol | 1380350-05-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: (1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-((((3-((6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)methyl)cyclobutyl)methyl)(isopropyl)amino)methyl)cyclopentane-1,2-diol
• 英文别名: (1R,2S,3R,5R)-3-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-({[(3-{[6-chloro-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}cyclobutyl)methyl](propan-2-yl)amino}methyl)cyclopentane-1,2-diol；(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
• CAS: 1380350-05-9
• 化学式: C₂₉H₃₅ClF₃N₇O₂
• 分子量: 606.091
• InChiKey: HDOSARCTVLADTI-QTSXQWFVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  129
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  7-[(3aS,4R,6R,6aR)-6-({[(3-{[6-chloro-5-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazol-2-yl]methyl}cyclobutyl)methyl](propan-2-yl)amino}methyl)-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine 在 盐酸 、 氨 作用下， 以 甲醇 、 水 、 二氯甲烷 为溶剂， 反应 6.0h， 生成 (1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-((((3-((6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)methyl)cyclobutyl)methyl)(isopropyl)amino)methyl)cyclopentane-1,2-diol
  参考文献：
  名称：

  [EN] SUBSTITUTED PURINE AND 7 - DEAZAPURINE COMPOUNDS AS MODULATORS OF EPIGENETIC ENZYMES
  [FR] COMPOSÉS PURINES ET 7-DÉAZAPURINES SUBSTITUÉES EN TANT QUE MODULATEURS D'ENZYMES ÉPIGÉNIQUES

  摘要：

  本发明涉及替代嘌呤和7-去氮嘌呤化合物。本发明还涉及含有这些化合物的药物组合物以及通过向需要的受试者施用这些化合物和药物组合物来治疗DOT1介导的蛋白甲基化在内的疾病的方法，例如癌症和神经系统疾病。

  公开号：

  WO2012075381A1

文献信息

• Substituted Purine And 7-Deazapurine Compounds
  申请人：Olhava Edward J.

  公开号：US20120142625A1

  公开（公告）日：2012-06-07

  The present invention relates to substituted purine and 7-deazapurine compounds. 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 and neurological disorders, by administering these compounds and pharmaceutical compositions to subjects in need thereof.

  本发明涉及取代嘌呤和7-脱氮嘌呤化合物。本发明还涉及包含这些化合物的药物组合物，以及通过向需要这些化合物和药物组合物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参与的疾病，例如癌症和神经系统疾病的方法。
• Substituted Purine and 7-Deazapurine Compounds
  申请人：Epizyme, Inc.

  公开号：US20140051654A1

  公开（公告）日：2014-02-20

  The present invention relates to substituted purine and 7-deazapurine compounds. 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 and neurological disorders, by administering these compounds and pharmaceutical compositions to subjects in need thereof.

  本发明涉及取代嘌呤和7-去氮嘌呤化合物。本发明还涉及含有这些化合物的药物组合物以及通过向需要这些化合物和药物组合物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参与的疾病，例如癌症和神经系统疾病的方法。
• Substituted purine and 7-deazapurine compounds
  申请人：Olhava Edward James

  公开号：US08580762B2

  公开（公告）日：2013-11-12

  The present invention relates to substituted purine and 7-deazapurine compounds. 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 and neurological disorders, by administering these compounds and pharmaceutical compositions to subjects in need thereof.

  本发明涉及取代嘌呤和7-脱氮嘌呤化合物。本发明还涉及含有这些化合物的药物组合物以及通过向需要此类化合物和药物组合物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发挥作用的疾病，例如癌症和神经系统疾病的方法。
• SUBSTITUTED PURINE AND 7-DEAZAPURINE COMPOUNDS
  申请人：EPIZYME, INC.

  公开号：US20150366893A1

  公开（公告）日：2015-12-24

  The present invention relates to substituted purine and 7-deazapurine compounds. 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 and neurological disorders, by administering these compounds and pharmaceutical compositions to subjects in need thereof.

  本发明涉及取代嘌呤和7-脱氮嘌呤化合物。本发明还涉及含有这些化合物的制药组合物以及通过向需要这些化合物和制药组合物的受试者施用这些化合物和制药组合物来治疗DOT1介导的蛋白质甲基化参与的疾病，例如癌症和神经系统疾病的方法。
• 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。