(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-[bis[2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide | 1220101-67-6

• 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)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-[bis[2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• CAS: 1220101-67-6
• 化学式: C₆₉H₈₄N₁₀O₉
• 分子量: 1197.49
• InChiKey: BBPYIFGRDIJHBN-DIGKZBRYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  88
• 可旋转键数：
  21
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  290
• 氢给体数：
  9
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 3.0h， 生成 (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-[bis[2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
  参考文献：
  名称：

  Novel multiple opioid ligands based on 4-aminobenzazepinone (Aba), azepinoindole (Aia) and tetrahydroisoquinoline (Tic) scaffolds

  摘要：

  The dimerization and trimerization of the Dmt-Tic, Dmt-Aia and Dmt-Aba pharmacophores provided multiple ligands which were evaluated in vitro for opioid receptor binding and functional activity. Whereas the Tic-and Aba multimers proved to be dual and balanced delta/mu antagonists, as determined by the functional [S(35)] GTP gamma S binding assay, the dimerization of potent Aia-based 'parent' ligands unexpectedly resulted in substantial less efficient receptor binding and non-active dimeric compounds. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.055