benzyl N-[2-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethyl]carbamate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: benzyl N-[2-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]ethyl]carbamate
• 化学式: C₃₂H₄₆N₈O₇
• 分子量: 654.8
• InChiKey: BIZWIGFBRBKEFM-NEXSRKHLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  47
• 可旋转键数：
  16
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  177
• 氢给体数：
  3
• 氢受体数：
  12

文献信息

• [EN] INHIBITORS OF PROTEIN METHYLTRANSFERASE DOT1L AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE PROTÉINE MÉTHYLTRANSFÉRASE DE DOT1L ET LEURS PROCÉDÉS D'UTILISATION
  申请人：EPIZYME INC

  公开号：WO2014026198A1

  公开（公告）日：2014-02-13

  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.