3-amino-N-(2,5-difluoro-4-methoxybenzyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide hydrochloride

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并吡啶类
• 英文名称: 3-amino-N-(2,5-difluoro-4-methoxybenzyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide hydrochloride
• 英文别名: 3-amino-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;hydrochloride
• 化学式: C₁₈H₁₇F₂N₃O₂S*ClH
• 分子量: 413.876
• InChiKey: ADKVFJAMYQMDMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.13
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-氰基-4,6-二甲基-2-硫基吡啶 、 2-chloro-N-(2,5-difluoro-4-methoxybenzyl)acetamide 在 potassium hydroxide 、 盐酸 作用下， 以 水 、 N,N-二甲基甲酰胺 、 乙醚 、 乙酸乙酯 为溶剂， 反应 39.0h， 以35%的产率得到3-amino-N-(2,5-difluoro-4-methoxybenzyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide hydrochloride
  参考文献：
  名称：

  Probing Structural Requirements of Positive Allosteric Modulators of the M₄ Muscarinic Receptor

  摘要：

  The M, mAChR is implicated in several CNS disorders and possesses an allosteric binding site for which ligands modulating the affinity and/or efficacy of ACh may be exploited for selective receptor targeting. We report the synthesis of a focused library of putative M-4 PAMs derived from VU0152100 and VU10005. These compounds investigate the pharmacological effects of previously identified methoxy and fluoro substituents, providing useful estimates of affinity (K-B), cooperativity (alpha beta), and direct agonist properties (tau(B)).

  DOI：

  10.1021/jm401032k

文献信息

• Probing Structural Requirements of Positive Allosteric Modulators of the M₄ Muscarinic Receptor
  作者：Tracey Huynh、Celine Valant、Ian T. Crosby、Patrick M. Sexton、Arthur Christopoulos、Ben Capuano

  DOI：10.1021/jm401032k

  日期：2013.10.24

  The M, mAChR is implicated in several CNS disorders and possesses an allosteric binding site for which ligands modulating the affinity and/or efficacy of ACh may be exploited for selective receptor targeting. We report the synthesis of a focused library of putative M-4 PAMs derived from VU0152100 and VU10005. These compounds investigate the pharmacological effects of previously identified methoxy and fluoro substituents, providing useful estimates of affinity (K-B), cooperativity (alpha beta), and direct agonist properties (tau(B)).