| 1352391-30-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并三嗪类
• CAS: 1352391-30-0
• 化学式: C₁₃H₁₂N₄OS
• 分子量: 272.33
• InChiKey: YWYKNSSNRCKURE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  52.31
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  生成 Trifluoro-methanesulfonic acid 7-(6-methoxy-pyridin-3-yl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl ester
  参考文献：
  名称：

  Optimization of a novel kinase inhibitor scaffold for the dual inhibition of JAK2 and FAK kinases

  摘要：

  The elaboration of a novel scaffold for the inhibition of JAK2 and FAK kinases was targeted in order to provide a dual inhibitor that could target divergent pathways for tumor cell progression. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.049
• 作为产物：
  描述：

  7-溴-2-(甲硫基)吡咯并[2,1-f][1,2,4]三嗪 、 alkaline earth salt of/the/ methylsulfuric acid 在 palladium diacetate 、 sodium carbonate 、 三苯基膦 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  2,7-Pyrrolo[2,1-f][1,2,4]triazines as JAK2 inhibitors: Modification of target structure to minimize reactive metabolite formation

  摘要：

  The JAK2/STAT pathway has important roles in hematopoiesis. With the discovery of the JAK2 V617F mutation and its presence in many patients with myeloproliferative neoplasms, research in the JAK2 inhibitor arena has dramatically increased. We report a novel series of potent JAK2 inhibitors containing a 2,7-pyrrolotriazine core. To minimize potential drug-induced toxicity, targets were analyzed for the ability to form a glutathione adduct. Glutathione adduct formation was decreased by modification of the aniline substituent at C2. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.032