(2R)-3-[2-[(2R,3S)-3-[(1S,4S,8R,10S,13S,16R,34R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]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: (2R)-3-[2-[(2R,3S)-3-[(1S,4S,8R,10S,13S,16R,34R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
• 英文别名: (2R)-3-[2-[(2R,3S)-3-[(1S,4S,8R,10S,13S,16R,34R)-4-(2-amino-2-oxoethyl)-34-butan-2-yl-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-13-yl]-2-hydroxybutoxy]carbonyloxyethyldisulfanyl]-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
• 化学式: C₅₇H₈₄N₁₂O₂₅S₃
• 分子量: 1433.5
• InChiKey: DFNMVDWDQKEBFA-ITAOVTJNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.9
• 重原子数：
  97
• 可旋转键数：
  28
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  663
• 氢给体数：
  20
• 氢受体数：
  28

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.