2-(1-naphthylsulfonyl)-1,2,3,4-tetrahydro-6-isoquinolinol | 1281902-47-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-(1-naphthylsulfonyl)-1,2,3,4-tetrahydro-6-isoquinolinol
• 英文别名: 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-ol
• CAS: 1281902-47-3
• 化学式: C₁₉H₁₇NO₃S
• 分子量: 339.415
• InChiKey: RYKKOMQBLXQKGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  66
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 4-二甲氨基吡啶 、 四丁基氟化铵 作用下， 以 二氯甲烷 为溶剂， 反应 21.0h， 生成 2-(1-naphthylsulfonyl)-1,2,3,4-tetrahydro-6-isoquinolinol
  参考文献：
  名称：

  Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach

  摘要：

  A library of small tetrahydroisoquinoline ligands, previously identified via structure-and chemistry-based hierarchical Organization of library scaffolds in tree-like arrangements, has been generated as novel estrogen receptor agonistic fragments via traditional medicinal chemistry exploration. The approach described has allowed for the rapid evaluation of a structure activity relationship of the ligands concerning estrogen receptor affinity and estrogen receptor beta subtype selectivity. The structural biological insights obtained from the fragments aid the understanding of larger analogues and constitute attractive starting. points for further optimization.

  DOI：

  10.1021/jm1011116

文献信息

• Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach
  作者：Sabine Möcklinghoff、Willem A. L. van Otterlo、Rolf Rose、Sascha Fuchs、Tobias J. Zimmermann、Marta Dominguez Seoane、Herbert Waldmann、Christian Ottmann、Luc Brunsveld

  DOI：10.1021/jm1011116

  日期：2011.4.14

  A library of small tetrahydroisoquinoline ligands, previously identified via structure-and chemistry-based hierarchical Organization of library scaffolds in tree-like arrangements, has been generated as novel estrogen receptor agonistic fragments via traditional medicinal chemistry exploration. The approach described has allowed for the rapid evaluation of a structure activity relationship of the ligands concerning estrogen receptor affinity and estrogen receptor beta subtype selectivity. The structural biological insights obtained from the fragments aid the understanding of larger analogues and constitute attractive starting. points for further optimization.