benzyl [36-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32,34-triazahexatriacontan-36-oate | 1309661-61-7

• 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 [36-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32,34-triazahexatriacontan-36-oate
• CAS: 1309661-61-7
• 化学式: C₄₆H₇₀N₆O₁₃
• 分子量: 916.083
• InChiKey: HFOYFHBVDDQMAU-ZOBASNGUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.22
• 重原子数：
  65.0
• 可旋转键数：
  36.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  198.97
• 氢给体数：
  3.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  benzyl [36-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32,34-triazahexatriacontan-36-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95%的产率得到[36-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32,34-triazahexatriacontan-36-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：

  31-氨基-5,8,11,14,17,20,23,26,29-九氧杂-2-氮杂三十一烷酸叔丁基酯 在 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 反应 100.17h， 生成 benzyl [36-13C]-1-[3-methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32,34-triazahexatriacontan-36-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