4-{7-[(3-piperidinylmethyl)oxy]-6-isoquinolinyl}benzenesulfonamide | 1148110-40-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 4-{7-[(3-piperidinylmethyl)oxy]-6-isoquinolinyl}benzenesulfonamide
• 英文别名: 4-[7-(Piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
• CAS: 1148110-40-0
• 化学式: C₂₁H₂₃N₃O₃S
• 分子量: 397.498
• InChiKey: YYCVMZMWSRQJQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  103
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  6-bromo-7-[(3-piperidinylmethyl)oxy]isoquinoline dihydrochloride 、 4-(氨基磺酰基)苯硼酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 0.25h， 生成 4-{7-[(3-piperidinylmethyl)oxy]-6-isoquinolinyl}benzenesulfonamide
  参考文献：
  名称：

  Discovery of 6-Aryl-7-alkoxyisoquinoline Inhibitors of IκB Kinase-β (IKK-β)

  摘要：

  The identification and progression of a potent and selective series of isoquinoline inhibitors of I kappa B kinase-beta (IKK-beta) are described. Hit-generation chemistry based on IKK-beta active-site knowledge yielded a weakly potent but tractable chemotype that was rapidly progressed into a series with robust enzyme and cellular activity and significant selectivity over IKK-alpha.

  DOI：

  10.1021/jm9000117

文献信息

• Discovery of 6-Aryl-7-alkoxyisoquinoline Inhibitors of IκB Kinase-β (IKK-β)
  作者：John A. Christopher、Paul Bamborough、Catherine Alder、Amanda Campbell、Geoffrey J. Cutler、Kenneth Down、Ahmed M. Hamadi、Adrian M. Jolly、Jeffrey K. Kerns、Fiona S. Lucas、Geoffrey W. Mellor、David D. Miller、Mary A. Morse、Kiritkant D. Pancholi、William Rumsey、Yemisi E. Solanke、Rick Williamson

  DOI：10.1021/jm9000117

  日期：2009.5.14

  The identification and progression of a potent and selective series of isoquinoline inhibitors of I kappa B kinase-beta (IKK-beta) are described. Hit-generation chemistry based on IKK-beta active-site knowledge yielded a weakly potent but tractable chemotype that was rapidly progressed into a series with robust enzyme and cellular activity and significant selectivity over IKK-alpha.