(2R)-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[(1R,3R,8R,12S,13R,18E,20Z,24R,25S,26S)-1,5,13,25-tetramethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-12-yl]oxycarbonyloxyethyldisulfanyl]propanoic acid

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (2R)-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-3-[2-[(1R,3R,8R,12S,13R,18E,20Z,24R,25S,26S)-1,5,13,25-tetramethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-12-yl]oxycarbonyloxyethyldisulfanyl]propanoic acid
• 化学式: C₄₆H₆₆N₂O₂₀S₂
• 分子量: 1031.2
• InChiKey: DTEHCZWAAFPIJF-BQNDVMQMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  70
• 可旋转键数：
  21
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  383
• 氢给体数：
  8
• 氢受体数：
  22

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.