| 145484-59-9

• 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
• CAS: 145484-59-9
• 化学式: C₄₃H₆₂N₁₀O₉S
• 分子量: 895.093
• InChiKey: TUDHHCISFOTPDU-LJADHVKFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.96
• 重原子数：
  63.0
• 可旋转键数：
  24.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  297.83
• 氢给体数：
  10.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 、 亚硝酸异戊酯 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.05h， 生成 (S)-2-[(S)-2-(2-{(S)-2-[(S)-2-((S)-2-Amino-4-carbamoyl-butyrylamino)-3-(1H-indol-3-yl)-propionylamino]-3-phenyl-propionylamino}-acetylamino)-4-methyl-pentanoylamino]-4-methylsulfanyl-butyryl azide; hydrochloride
  参考文献：
  名称：

  Cyclic peptides as selective tachykinin antagonists

  摘要：

  Twenty homodetic cyclic peptides based on the C-terminal sequence of substance P were prepared (Table I) by a combination of solid-phase techniques and cyclizations using azide coupling Incorporation of dipeptide mimics based on substituted gamma-lactams were used in some cases to restrict their conformational mobility. Five of these cyclic peptides were shown to have high tachykinin antagonist activity (pA2 > 6) at NK-2 receptors (rat vas deferens). The two most potent of this series, XVII, cyclo(Gln-Trp-Phe-Gly-Leu-Met) (pA2 = 8.1), and I cyclo(Gln-Trp-Phe-(R)Gly[ANC-2]Leu-Met) (pA2 = 6.7), were selective for NK-2 receptors compared with the other tachykinin receptors (Table II).

  DOI：

  10.1021/jm00053a001
• 作为产物：
  描述：

  (Fmoc-Phe-O)2O 、 (Fmoc-Leu)2O 、 Fmoc-Gly anhydride 、 [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate 、 alkaline earth salt of/the/ methylsulfuric acid 生成
  参考文献：
  名称：

  Cyclic peptides as selective tachykinin antagonists

  摘要：

  Twenty homodetic cyclic peptides based on the C-terminal sequence of substance P were prepared (Table I) by a combination of solid-phase techniques and cyclizations using azide coupling Incorporation of dipeptide mimics based on substituted gamma-lactams were used in some cases to restrict their conformational mobility. Five of these cyclic peptides were shown to have high tachykinin antagonist activity (pA2 > 6) at NK-2 receptors (rat vas deferens). The two most potent of this series, XVII, cyclo(Gln-Trp-Phe-Gly-Leu-Met) (pA2 = 8.1), and I cyclo(Gln-Trp-Phe-(R)Gly[ANC-2]Leu-Met) (pA2 = 6.7), were selective for NK-2 receptors compared with the other tachykinin receptors (Table II).

  DOI：

  10.1021/jm00053a001