(2S)-2-[[4-[(2-butyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-oxo-3-[[2-[[2-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]propyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]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-butyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[[3-oxo-3-[[2-[[2-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]propyl]disulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• 化学式: C₇₄H₇₈N₁₈O₁₈S₂
• 分子量: 1571.7
• InChiKey: HVWRACJFQICYMY-RDPNUPAWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  112
• 可旋转键数：
  39
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  614
• 氢给体数：
  18
• 氢受体数：
  25

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.