benzyl [30-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,27-dioxo-5,8,11,14,17,20,23-heptaoxa-2,26,28-triazatriacontan-30-oate | 1309661-60-6

• 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: benzyl [30-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,27-dioxo-5,8,11,14,17,20,23-heptaoxa-2,26,28-triazatriacontan-30-oate
• CAS: 1309661-60-6
• 化学式: C₄₂H₆₂N₆O₁₁
• 分子量: 827.977
• InChiKey: MPNBJNBCCDOLPI-KXBFVSICSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.18
• 重原子数：
  59.0
• 可旋转键数：
  30.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  180.51
• 氢给体数：
  3.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  benzyl [30-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,27-dioxo-5,8,11,14,17,20,23-heptaoxa-2,26,28-triazatriacontan-30-oate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 3.0h， 以89%的产率得到[30-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,27-dioxo-5,8,11,14,17,20,23-heptaoxa-2,26,28-triazatriacontan-30-oic acid
  参考文献：
  名称：

  Bivalent Ligands for the Serotonin 5-HT₃ Receptor

  摘要：

  The serotonin 5-HT3 receptor is a ligand-gated ion channel, which by virtue of its pentameric architecture, can be considered to be an intriguing example of intrinsically multivalent biological receptors. This paper describes a general design approach to the study of multivalency in this multimeric ion channel. Bivalent ligands for 5-HT3 receptor have been designed by linking an arylpiperazine moiety to probes showing. different functional features. Both homobivalent and heterobivalent ligands have shown 5-HT3 receptor affinity in the nanomolar range, providing evidence for the viability of our design approach. Moreover, the high affinity shown by homobivalent ligands suggests that bivalency is a promising approach in 5-HT3 receptor modulation and provides the rational basis for applying the concepts of multivalency to the study of 5-HT3 receptor function.

  DOI：

  10.1021/ml2000388
• 作为产物：
  描述：

  tert-butyl 1-(2-chloro-3-methylquinolin-4-yl)-1-oxo-5,8,11,14,17,20,23-heptaoxa-2-azapentacosan-25-ylcarbamate 在 三氟乙酸 作用下， 以 氯仿 为溶剂， 反应 76.17h， 生成 benzyl [30-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,27-dioxo-5,8,11,14,17,20,23-heptaoxa-2,26,28-triazatriacontan-30-oate
  参考文献：
  名称：

  Bivalent Ligands for the Serotonin 5-HT₃ Receptor

  摘要：

  The serotonin 5-HT3 receptor is a ligand-gated ion channel, which by virtue of its pentameric architecture, can be considered to be an intriguing example of intrinsically multivalent biological receptors. This paper describes a general design approach to the study of multivalency in this multimeric ion channel. Bivalent ligands for 5-HT3 receptor have been designed by linking an arylpiperazine moiety to probes showing. different functional features. Both homobivalent and heterobivalent ligands have shown 5-HT3 receptor affinity in the nanomolar range, providing evidence for the viability of our design approach. Moreover, the high affinity shown by homobivalent ligands suggests that bivalency is a promising approach in 5-HT3 receptor modulation and provides the rational basis for applying the concepts of multivalency to the study of 5-HT3 receptor function.

  DOI：

  10.1021/ml2000388