(2S)-3-[2-[(1S,2R,3S)-1-chloro-3-[(2S,4E,8R,15R)-8-[(3-chloro-4-methoxyphenyl)methyl]-12,12-dimethyl-15-(2-methylpropyl)-6,9,13,16-tetraoxo-1-oxa-7,10-diazacyclohexadec-4-en-2-yl]-1-phenylbutan-2-yl]oxycarbonyloxyethyldisulfanyl]-2-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanoyl]amino]propanoic 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)-3-[2-[(1S,2R,3S)-1-chloro-3-[(2S,4E,8R,15R)-8-[(3-chloro-4-methoxyphenyl)methyl]-12,12-dimethyl-15-(2-methylpropyl)-6,9,13,16-tetraoxo-1-oxa-7,10-diazacyclohexadec-4-en-2-yl]-1-phenylbutan-2-yl]oxycarbonyloxyethyldisulfanyl]-2-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanoyl]amino]propanoic acid
• 化学式: C₅₀H₇₀Cl₂N₄O₁₆S₂
• 分子量: 1118.1
• InChiKey: LQNHQWMLYCBSFF-KSPLBGBQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  74
• 可旋转键数：
  26
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  356
• 氢给体数：
  9
• 氢受体数：
  19

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.