pentadeuteroethyl (2S,4S)-4-(3,5-bis(trifluoromethyl)benzylamino)-2-pentadeuteroethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate | 954409-37-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: pentadeuteroethyl (2S,4S)-4-(3,5-bis(trifluoromethyl)benzylamino)-2-pentadeuteroethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
• 英文别名: 1,1,2,2,2-pentadeuterioethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• CAS: 954409-37-1
• 化学式: C₂₄H₂₃F₉N₂O₂
• 分子量: 552.365
• InChiKey: NFZTWYOOPXLSLR-YQDLAPJVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  12

文献信息

• NOVEL 1,2,3,4- TETRAHYDROQUINOLINE DERIVATIVES
  申请人：Tung Roger

  公开号：US20100029716A1

  公开（公告）日：2010-02-04

  The present invention relates to a novel derivative of Compound 1 selectively substituted with fluorine and/or deuterium and optionally further substituted with deuterium and 13 C elsewhere in the molecule. The compounds of this invention are cholesterol esterase transfer protein inhibitors and possess unique biopharmaceutical and pharmacokinetic properties compared to Compound 1. They may also be used to accurately determine the concentration of Compound 1 in biological fluids and tissues and to determine metabolic patterns of Compound 1 and its isotopologues. The invention further provides compositions comprising these compounds and methods of treating diseases and conditions that are responsive to inhibition of cholesterol esterase transfer protein, alone and in combination with additional agents.

  本发明涉及一种新型衍生物，它是选择性地用氟和/或氘取代的化合物1，并且在分子的其他位置可选择性地进一步用氘和13C取代。本发明的化合物是胆固醇酯酶转移蛋白抑制剂，与化合物1相比具有独特的生物制药和药代动力学特性。它们还可用于准确测定生物体液和组织中化合物1的浓度，并确定化合物1及其同位素的代谢模式。本发明还提供了包含这些化合物的组合物和治疗对胆固醇酯酶转移蛋白抑制有反应的疾病和病情的方法，单独使用或与其他药物联合使用。