(4-Chlorophenyl)-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]methanone | 1350232-66-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (4-Chlorophenyl)-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]methanone
• 英文别名: (4-chlorophenyl)-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]methanone
• CAS: 1350232-66-4
• 化学式: C₂₀H₁₁ClFNOS
• 分子量: 367.831
• InChiKey: KIPIDTOPDPQPPF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  58.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (3-Aminothieno[2,3-b]pyridin-2-yl)(4-chlorophenyl)methanone 在 四(三苯基膦)钯 、 亚硝酸特丁酯 、 sodium carbonate 、 copper(ll) bromide 作用下， 以 乙醇 、 甲苯 、 乙腈 为溶剂， 生成 (4-Chlorophenyl)-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]methanone
  参考文献：
  名称：

  Thieno[2,3-b]pyridines as negative allosteric modulators of metabotropic GluR5 receptors: Hit-to-lead optimization

  摘要：

  An HTS campaign of our corporate compound library resulted in thieno[2,3-b]pyridines derivative hits with mGluR5 negative allosteric modulator effects. During the hit-to-lead development our objective was to improve affinity, and to keep the ligand efficiency values at an acceptable level. After different modifications of the linker resulted in a 2-sulfonyl-thieno[2,3-b]pyridines derivative, which fulfilled the lead criteria.

  DOI：

  10.1016/j.bmcl.2014.06.057

文献信息

• Thieno[2,3-b]pyridines as negative allosteric modulators of metabotropic GluR5 receptors: Hit-to-lead optimization
  作者：Katalin Nógrádi、Gábor Wágner、György Domány、Amrita Bobok、Ildikó Magdó、Béla Kiss、Sándor Kolok、Katalin Fónagy、István Gyertyán、Viktor Háda、János Kóti、Krisztina Gál、Sándor Farkas、György M. Keserű、István Greiner、Zsolt Szombathelyi

  DOI：10.1016/j.bmcl.2014.06.057

  日期：2014.8

  An HTS campaign of our corporate compound library resulted in thieno[2,3-b]pyridines derivative hits with mGluR5 negative allosteric modulator effects. During the hit-to-lead development our objective was to improve affinity, and to keep the ligand efficiency values at an acceptable level. After different modifications of the linker resulted in a 2-sulfonyl-thieno[2,3-b]pyridines derivative, which fulfilled the lead criteria.