(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[1-[2-[4-[2-[2-[[(4S,6S,7S,8R)-8-carbamoyloxy-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]ethyldisulfanyl]ethylcarbamoyl]-1-methoxycyclohexyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]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)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(1R)-2-[1-[2-[4-[2-[2-[[(4S,6S,7S,8R)-8-carbamoyloxy-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]ethyldisulfanyl]ethylcarbamoyl]-1-methoxycyclohexyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
• 化学式: C₅₄H₆₆N₁₄O₁₇S₃
• 分子量: 1279.4
• InChiKey: VUZXQRAPWIRPKP-AZXAOJDESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.7
• 重原子数：
  88
• 可旋转键数：
  31
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  532
• 氢给体数：
  11
• 氢受体数：
  26

文献信息

• [EN] METHODS FOR TREATING CANCER USING COMBINATION THERAPIES<br/>[FR] MÉTHODES POUR TRAITER LE CANCER AU MOYEN DE POLYTHÉRAPIES
  申请人：ENDOCYTE INC

  公开号：WO2014085575A1

  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 xc-inhibitor for the treatment of cancer or inflammation. Also described are invitro assays utilizing a targeted ligand conjugate in combination with a thiol inhibitor or a system xc- inhibitor.