(2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[2-[(4S)-4-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-[2-[(4S)-4-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• 化学式: C₇₂H₉₇N₂₁O₂₈S₂
• 分子量: 1768.8
• InChiKey: OPGOLBSKUMWTAM-QDWGHGLOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.1
• 重原子数：
  123
• 可旋转键数：
  54
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  848
• 氢给体数：
  27
• 氢受体数：
  40

文献信息

• Methods For Treating Cancer Using Combination Therapies
  申请人：ENDOCYTE, INC.

  公开号：US20140154702A1

  公开（公告）日：2014-06-05

  Described are methods, uses, and kits for utilizing a targeted ligand conjugate in combination with a thiol inhibitor or a system x c − inhibitor for the treatment of cancer or inflammation. Also described are in vitro assays utilizing a targeted ligand conjugate in combination with a thiol inhibitor or a system x c − inhibitor.