| 1026670-06-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1026670-06-3
• 化学式: C₃₁H₃₂N₆O₅S
• 分子量: 600.698
• InChiKey: PCKVBIHLBOFTBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.17
• 重原子数：
  43.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  117.2
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 neat (no solvent) 为溶剂， 反应 0.25h， 生成 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
  参考文献：
  名称：

  Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors

  摘要：

  Drug design efforts in the emerging 2-aminothiazole-4-carboxamide class of CHK1 inhibitors have uncovered specific combinations of key substructures within the molecule; resulting in significant improvements in cell-based activity while retaining a greater than one hundred-fold selectivity against CDK2. The X-ray crystal structure of a complex between compound 39 and the CHK1 protein detailing a 'U-shaped' topology and key interactions with the protein surface at the ATP site is also reported. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.108
• 作为产物：
  描述：

  Tert-butyl 4-(3-aminoquinolin-4-yl)piperazine-1-carboxylate 在 tris-(dibenzylideneacetone)dipalladium(0) 、 caesium carbonate 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 生成
  参考文献：
  名称：

  Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors

  摘要：

  Drug design efforts in the emerging 2-aminothiazole-4-carboxamide class of CHK1 inhibitors have uncovered specific combinations of key substructures within the molecule; resulting in significant improvements in cell-based activity while retaining a greater than one hundred-fold selectivity against CDK2. The X-ray crystal structure of a complex between compound 39 and the CHK1 protein detailing a 'U-shaped' topology and key interactions with the protein surface at the ATP site is also reported. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.108