3-(2,6-dichlorobenzyloxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine | 1219956-69-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(2,6-dichlorobenzyloxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine
• 英文别名: 3-[(2,6-dichlorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)pyrazin-2-amine
• CAS: 1219956-69-0
• 化学式: C₁₅H₁₃Cl₂N₅O
• 分子量: 350.207
• InChiKey: OXYPWCALLJFVRS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  78.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  5-bromo-3-((2,6-dichlorobenzyl)oxy)pyrazin-2-amine 、 1-甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吡唑 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium carbonate 作用下， 以 乙二醇二甲醚 为溶剂， 生成 3-(2,6-dichlorobenzyloxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine
  参考文献：
  名称：

  Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode

  摘要：

  The work described herein demonstrates the utility of structure-based drug design (SBDD) in shifting the binding mode of an HTS hit from a DFG-in to a DFG-out binding mode resulting in a class of novel potent CSF-1R kinase inhibitors suitable for lead development. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.078

文献信息

• Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode
  作者：Marvin J. Meyers、Matthew Pelc、Satwik Kamtekar、Jacqueline Day、Gennadiy I. Poda、Molly K. Hall、Marshall L. Michener、Beverly A. Reitz、Karl J. Mathis、Betsy S. Pierce、Mihir D. Parikh、Deborah A. Mischke、Scott A. Long、John J. Parlow、David R. Anderson、Atli Thorarensen

  DOI：10.1016/j.bmcl.2010.01.078

  日期：2010.3

  The work described herein demonstrates the utility of structure-based drug design (SBDD) in shifting the binding mode of an HTS hit from a DFG-in to a DFG-out binding mode resulting in a class of novel potent CSF-1R kinase inhibitors suitable for lead development. (C) 2010 Elsevier Ltd. All rights reserved.