N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide | 1328931-23-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• CAS: 1328931-23-2
• 化学式: C₃₂H₃₂N₆O₂S₂
• 分子量: 596.777
• InChiKey: KLEUWSFCKXAIKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  137
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-氨基苯甲酸甲酯 在 吡啶 、 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 2,2,2-三氟乙醇 、 lithium hexamethyldisilazane 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 N-[3-[5-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
  参考文献：
  名称：

  Development of potent B-RafV600E inhibitors containing an arylsulfonamide headgroup

  摘要：

  A potent series of inhibitors against the B-RafV600E kinase have been developed that show excellent activity in cellular assays and good oral bioavailability in rats. The key structural features of the series are an arylsulfonamide headgroup, a thiazole core, and a fluorine ortho to the sulfonamide nitrogen. Crown Copyright (C) 2011 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.021

文献信息

• Development of potent B-RafV600E inhibitors containing an arylsulfonamide headgroup
  作者：John C. Stellwagen、George M. Adjabeng、Marc R. Arnone、Scott H. Dickerson、Chao Han、Keith R. Hornberger、Alastair J. King、Robert A. Mook、Kimberly G. Petrov、Tara R. Rheault、Cynthia M. Rominger、Olivia W. Rossanese、Kimberly N. Smitheman、Alex G. Waterson、David E. Uehling

  DOI：10.1016/j.bmcl.2011.06.021

  日期：2011.8

  A potent series of inhibitors against the B-RafV600E kinase have been developed that show excellent activity in cellular assays and good oral bioavailability in rats. The key structural features of the series are an arylsulfonamide headgroup, a thiazole core, and a fluorine ortho to the sulfonamide nitrogen. Crown Copyright (C) 2011 Published by Elsevier Ltd. All rights reserved.