4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-(3-(dimethylamino)propyl)benzenesulfonamide | 1239411-63-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-(3-(dimethylamino)propyl)benzenesulfonamide
• 英文别名: 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-[3-(dimethylamino)propyl]benzenesulfonamide
• CAS: 1239411-63-2
• 化学式: C₂₁H₂₅N₅O₂S₂
• 分子量: 443.594
• InChiKey: QXKCVFCSUZQYJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  30
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  124
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide 、 5,6-dihydro-thieno[2,3-h]quinazolin-2-ylamine 在 tris-(dibenzylideneacetone)dipalladium(0) 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 、 N-甲基吡咯烷酮 为溶剂， 生成 4-(5,6-dihydrothieno[2,3-h]quinazolin-2-ylamino)-N-(3-(dimethylamino)propyl)benzenesulfonamide
  参考文献：
  名称：

  Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKβ inhibitors

  摘要：

  A series of tricyclic anilinopyrimidines were synthesized and evaluated as IKK beta inhibitors. Several analogues, including tricyclic phenyl (10, 18a, 18c, 18d, and 18j) and thienyl (26 and 28) derivatives were shown to have good in vitro enzyme potency and excellent cellular activity. Pharmaceutical profiling of a select group of tricyclic compounds compared to the non-tricyclic analogues suggested that in some cases, the improved cellular activity may be due to increased clog P and permeability. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.022

文献信息

• Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKβ inhibitors
  作者：Aimee L. Crombie、Fuk-Wah Sum、Dennis W. Powell、Darrin W. Hopper、Nancy Torres、Dan M. Berger、Yixian Zhang、Maria Gavriil、Tammy M. Sadler、Kim Arndt

  DOI：10.1016/j.bmcl.2010.04.022

  日期：2010.6

  A series of tricyclic anilinopyrimidines were synthesized and evaluated as IKK beta inhibitors. Several analogues, including tricyclic phenyl (10, 18a, 18c, 18d, and 18j) and thienyl (26 and 28) derivatives were shown to have good in vitro enzyme potency and excellent cellular activity. Pharmaceutical profiling of a select group of tricyclic compounds compared to the non-tricyclic analogues suggested that in some cases, the improved cellular activity may be due to increased clog P and permeability. (C) 2010 Elsevier Ltd. All rights reserved.