[4-[[(4S,7S)-1-amino-7-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]hydrazinyl]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-9-methyl-1,5,6-trioxodecan-4-yl]carbamoylamino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

• 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: [4-[[(4S,7S)-1-amino-7-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]hydrazinyl]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-9-methyl-1,5,6-trioxodecan-4-yl]carbamoylamino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 化学式: C₆₉H₉₉N₁₃O₁₆
• 分子量: 1366.6
• InChiKey: ZYFVDUIXIQIGOI-GVSXVBOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  98
• 可旋转键数：
  39
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  412
• 氢给体数：
  12
• 氢受体数：
  21

文献信息

• Emetine Derivatives, Prodrugs Containing Same, And Methods Of Treating Conditions Using Same
  申请人：Bakare Oladapo

  公开号：US20140148377A1

  公开（公告）日：2014-05-29

  Compounds are provided herein which are emetine derivatives that can be used as prodrugs which selectively undergo activation to release emetine in specific cellular conditions. In one aspect, a blocking group is incorporated onto the emetine molecule by the derivization of the N2′-position with moieties that can be selectively removed by hydrolysis in the cancer/tumor microenvironment. Such compounds are less cytotoxic than emetine and are substantially inactive in non-cancerous cells. In one aspect, the compounds described herein can be used for the treatment of metastatic and non-metastatic cancers, including, for example, breast cancer, prostate cancer, lung cancer, and leukemia.
• US9492560B2
  申请人：——

  公开号：US9492560B2

  公开（公告）日：2016-11-15