| 1595292-13-9

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• CAS: 1595292-13-9
• 化学式: C₆H₆FN₃O₄
• 分子量: 203.13
• InChiKey: GTTIWRQTMPHEBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.54
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  87.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 铁粉 、 氯化铵 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 N-(2-fluoro-4,6-dimethoxypyrimidin-5-yl)-5-((3,3,6-trimethyl-2,3-dihydro-1H-inden-5-yl)oxy)furan-2-carboxamide
  参考文献：
  名称：

  Synthesis and in vitro evaluation of small-molecule [18F] labeled gonadotropin-releasing hormone (GnRH) receptor antagonists as potential PET imaging agents for GnRH receptor expression

  摘要：

  Two novel small molecule gonadotropin-releasing hormone (GnRH) receptor antagonists (12 and 13) of the furamide-class were synthesized and evaluated in vitro for their receptor binding affinities for the rat GnRH receptor. Radiolabeling with no carrier added fluorine-18 of the appropriate precursors was investigated in a one-step reaction. LogP (Octanol/PBS pH 7.4) and serum stability of the compounds were investigated. The antagonists showed low nM affinity for the rat GnRH receptor. F-18-radiolabled compounds were obtained in high radiochemical purity (> 95%) and specific activity (> 75 GBq/mu mol). These findings suggest this class of compounds holds promise as potential probes for PET targeting of GnRHreceptor expression. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.02.002
• 作为产物：
  描述：

  2-氯-4,6-二甲氧基-5-硝基嘧啶 在 potassium fluoride 作用下， 以 二甲基亚砜 为溶剂， 以70%的产率得到
  参考文献：
  名称：

  Synthesis and in vitro evaluation of small-molecule [18F] labeled gonadotropin-releasing hormone (GnRH) receptor antagonists as potential PET imaging agents for GnRH receptor expression

  摘要：

  Two novel small molecule gonadotropin-releasing hormone (GnRH) receptor antagonists (12 and 13) of the furamide-class were synthesized and evaluated in vitro for their receptor binding affinities for the rat GnRH receptor. Radiolabeling with no carrier added fluorine-18 of the appropriate precursors was investigated in a one-step reaction. LogP (Octanol/PBS pH 7.4) and serum stability of the compounds were investigated. The antagonists showed low nM affinity for the rat GnRH receptor. F-18-radiolabled compounds were obtained in high radiochemical purity (> 95%) and specific activity (> 75 GBq/mu mol). These findings suggest this class of compounds holds promise as potential probes for PET targeting of GnRHreceptor expression. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.02.002