5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[4-[[9-[(2R,3R,4S,5R)-5-[[3-[(4-tert-butylphenyl)carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]butanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 生物素及其衍生物
• 英文名称: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[4-[[9-[(2R,3R,4S,5R)-5-[[3-[(4-tert-butylphenyl)carbamoylamino]propyl-propan-2-ylamino]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]butanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
• 化学式: C₅₁H₈₂N₁₂O₁₀S
• 分子量: 1055.3
• InChiKey: BJDYNHPLHACXOP-YMOYSKAZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  74
• 可旋转键数：
  34
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  302
• 氢给体数：
  9
• 氢受体数：
  16

文献信息

• DOT1L PROBES
  申请人：DANA-FARBER CANCER INSTITUTE, INC.

  公开号：US20160146817A1

  公开（公告）日：2016-05-26

  The present invention relates to compound that bind Histone H3-lysine79 (H3K79) methyl transferase (DOTIL). The disclosed compounds are useful as for assessing the activity of DOTIL and for identifying inhibitors of DOTIL. Described herein are probes useful for both assessing the activity of DOTIL and identifying inhibitors of DOTIL. These probes can be used in various assays, including Amplified Luminescent Proximity Homogeneous Assays (“ALPHA” assays), Differential Scanning Fluorimetry (DFS) Assay, and Fluorescence Polarization (FP) assays used for high-throughput screening (HTS) for small molecule drug discovery. The compounds can also be used as a pull down agent for target identification.