N-(3-(2-hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenyl)acetamide | 1254940-32-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(3-(2-hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenyl)acetamide
• 英文别名: N-[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenyl]acetamide
• CAS: 1254940-32-3
• 化学式: C₂₈H₃₁N₅O₃S
• 分子量: 517.652
• InChiKey: FYHRQQABWWQSSJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  128
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N-(3-(oxirane-2-ylmethoxy)phenyl)acetamide 、 1-(5-phenyl-thieno[2,3-d]pyrimidine-4-yl)-piperidin-4-ylamine 以 异丙醇 为溶剂， 生成 N-(3-(2-hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenyl)acetamide
  参考文献：
  名称：

  Thienopyrimidines as β3-adrenoceptor agonists: Hit-to-lead optimization

  摘要：

  Resulting from a vHTS based on a pharmacophore alignment on known beta 3-adrenoceptor ligands, an aryloxypropanolamine scaffold comprising a thienopyrimidine moiety was further optimized as a human beta 3-AR agonist, yielding a lead compound with an excellent cellular activity of EC(50) = 20 pM, selectivity over h beta 1- and h beta 2- adrenoceptors and a promising safety profile. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.039

文献信息

• Thienopyrimidines as β3-adrenoceptor agonists: Hit-to-lead optimization
  作者：Stefan Tasler、Roland Baumgartner、Astrid Ammendola、Josef Schachtner、Tanja Wieber、Marcus Blisse、Sandra Rath、Mirko Zaja、Philipp Klahn、Udo Quotschalla、Peter Ney

  DOI：10.1016/j.bmcl.2010.08.039

  日期：2010.10

  Resulting from a vHTS based on a pharmacophore alignment on known beta 3-adrenoceptor ligands, an aryloxypropanolamine scaffold comprising a thienopyrimidine moiety was further optimized as a human beta 3-AR agonist, yielding a lead compound with an excellent cellular activity of EC(50) = 20 pM, selectivity over h beta 1- and h beta 2- adrenoceptors and a promising safety profile. (C) 2010 Elsevier Ltd. All rights reserved.