N-[3-[2-(cyclopropylmethylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]propane-1-sulfonamide | 1377454-88-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-[3-[2-(cyclopropylmethylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]propane-1-sulfonamide
• CAS: 1377454-88-0
• 化学式: C₂₁H₂₃F₂N₅O₃S
• 分子量: 463.508
• InChiKey: FPDHGFQDRZBVLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-氨基-2,6-二氟苯乙酸甲酯 在 potassium carbonate 、 三乙胺 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-[3-[2-(cyclopropylmethylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]propane-1-sulfonamide
  参考文献：
  名称：

  The discovery of potent and selective pyridopyrimidin-7-one based inhibitors of B-RafV600E kinase

  摘要：

  Herein we describe the discovery of a novel series of ATP competitive B-Raf inhibitors via structure based drug design (SBDD). These pyridopyrimidin-7-one based inhibitors exhibit both excellent cellular potency and striking B-Raf selectivity. Optimization led to the identification of compound 17, a potent, selective and orally available agent with excellent pharmacokinetic properties and robust tumor growth inhibition in xenograft studies. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.015

文献信息

• The discovery of potent and selective pyridopyrimidin-7-one based inhibitors of B-RafV600E kinase
  作者：Li Ren、Kateri A. Ahrendt、Jonas Grina、Ellen R. Laird、Alex J. Buckmelter、Joshua D. Hansen、Brad Newhouse、David Moreno、Steve Wenglowsky、Victoria Dinkel、Susan L. Gloor、Gregg Hastings、Sumeet Rana、Kevin Rasor、Tyler Risom、Hillary L. Sturgis、Walter C. Voegtli、Simon Mathieu

  DOI：10.1016/j.bmcl.2012.04.015

  日期：2012.5

  Herein we describe the discovery of a novel series of ATP competitive B-Raf inhibitors via structure based drug design (SBDD). These pyridopyrimidin-7-one based inhibitors exhibit both excellent cellular potency and striking B-Raf selectivity. Optimization led to the identification of compound 17, a potent, selective and orally available agent with excellent pharmacokinetic properties and robust tumor growth inhibition in xenograft studies. (C) 2012 Elsevier Ltd. All rights reserved.