(3R,4S)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 5'-脱氧核糖核苷
• 英文名称: (3R,4S)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
• 化学式: C₃₀H₄₂N₈O₃
• 分子量: 562.7
• InChiKey: LXFOLMYKSYSZQS-HEQHRJGGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  41
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  151
• 氢给体数：
  4
• 氢受体数：
  9

文献信息

• Substituted purine compounds
  申请人：Epizyme, Inc.

  公开号：US10400005B2

  公开（公告）日：2019-09-03

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

  本发明涉及取代的嘌呤化合物。本发明还涉及含有这些化合物的药物组合物，以及通过向有需要的受试者施用这些化合物和药物组合物来治疗由 DOT1 介导的蛋白质甲基化起作用的疾病（如癌症）的方法。
• Methods of synthesizing substituted purine compounds
  申请人：Epizyme, Inc.

  公开号：US10968247B2

  公开（公告）日：2021-04-06

  The present invention provides an efficient process for the synthesis of (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol and hydrates thereof and methods for 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. The present invention also provides novel crystalline forms of (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol and hydrates thereof (Form A, Form B, and Form C), characterized by a unique X-ray diffraction pattern and Differential Scanning Calorimetry profile, as well as a unique crystalline structure.

  本发明提供了一种用于合成(2R,3R,4S,5R)-2-(6-氨基-9H-嘌呤-9-基)-5-((((1r,3S)-3-(2-(5-(叔丁基)-1H-苯并[d]咪唑-2-基)乙基)环丁基)(异丙基)氨基)甲基)四氢呋喃-3、4-二醇及其水合物，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由 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。本发明还提供了新型结晶形式的(2R,3R,4S,5R)-2-(6-氨基-9H-嘌呤-9-基)-5-((((1r,3S)-3-(2-(5-(叔丁基)-1H-苯并[d]咪唑-2-基)乙基)环丁基)(异丙基)氨基)甲基)四氢呋喃-3、4-二醇及其水合物（形式 A、形式 B 和形式 C），具有独特的 X 射线衍射图样和差示扫描量热曲线，以及独特的晶体结构。
• INJECTABLE FORMULATIONS FOR TREATING CANCER
  申请人：Epizyme, Inc.

  公开号：US20170290765A1

  公开（公告）日：2017-10-12

  The present invention provides injectable formulations of (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol and hydrates thereof and methods for treating disorders in which DOT 1-mediated protein methylation plays a part, such as cancer and neurological disorders.
• SUBSTITUTED PURINE COMPOUNDS
  申请人：Epizyme, Inc.

  公开号：US20180127451A1

  公开（公告）日：2018-05-10

  The present invention relates to substituted purine 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, by administering these compounds and pharmaceutical compositions to subjects in need thereof.
• METHODS OF SYNTHESIZING SUBSTITUTED PURINE COMPOUNDS
  申请人：Epizyme, Inc.

  公开号：US20180134744A1

  公开（公告）日：2018-05-17

  The present invention provides an efficient process for the synthesis of (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol and hydrates thereof and methods for 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. The present invention also provides novel crystalline forms of (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol and hydrates thereof (Form A, Form B, and Form C), characterized by a unique X-ray diffraction pattern and Differential Scanning Calorimetry profile, as well as a unique crystalline structure.