(1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((4-(6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)butyl)(isopropyl)amino)methyl)cyclopentane-1,2-diol | 1379540-49-4

• 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: (1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((4-(6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)butyl)(isopropyl)amino)methyl)cyclopentane-1,2-diol
• 英文别名: (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
• CAS: 1379540-49-4
• 化学式: C₂₇H₃₃ClF₃N₇O₂
• 分子量: 580.053
• InChiKey: LGCSABFTYYJVBW-JYTHOGFNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  40
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  129
• 氢给体数：
  4
• 氢受体数：
  10

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。
• 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.
• COMBINATION THERAPY FOR TREATING CANCER
  申请人：EPIZYME, INC.

  公开号：US20160045531A1

  公开（公告）日：2016-02-18

  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.