(3S)-4-[[(2S,3R,4S,5R)-1-[[(1S)-1-carboxy-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanoyl]amino]butanoic 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: (3S)-4-[[(2S,3R,4S,5R)-1-[[(1S)-1-carboxy-2-[2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonyloxy]ethyldisulfanyl]ethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanoyl]amino]butanoic acid
• 化学式: C₄₅H₅₈N₆O₂₂S₂
• 分子量: 1099.1
• InChiKey: DNDZYEDNRYKOHP-RHNKDNAESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.9
• 重原子数：
  75
• 可旋转键数：
  29
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  502
• 氢给体数：
  15
• 氢受体数：
  26

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.