1-[2-[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-[(Z)-ethylideneamino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-chlorophenyl)methyl]urea

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-[2-[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-[(Z)-ethylideneamino]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-chlorophenyl)methyl]urea
• 化学式: C₂₃H₃₂ClN₇O₄
• 分子量: 506.0
• InChiKey: QACXFYCGSDFTDE-LVSOWMGHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  150
• 氢给体数：
  5
• 氢受体数：
  8

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.