3-[6-(3-Hydroxypropylamino)-9-methylpurin-2-yl]benzoic acid | 1237785-21-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 3-[6-(3-Hydroxypropylamino)-9-methylpurin-2-yl]benzoic acid
• CAS: 1237785-21-5
• 化学式: C₁₆H₁₇N₅O₃
• 分子量: 327.343
• InChiKey: GZSQGYAUZIKFRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  113
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-(2-氨基乙基)吡啶 、 3-[6-(3-Hydroxypropylamino)-9-methylpurin-2-yl]benzoic acid 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 二氯甲烷 为溶剂， 生成 3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]-N-(2-pyridin-3-ylethyl)benzamide
  参考文献：
  名称：

  Towards Gram-positive antivirulence drugs: New inhibitors of Streptococcus agalactiae Stk1

  摘要：

  A structure-activity relationship study from a screening hit and structure-based design strategy has led to the identification of bisarylureas as potent inhibitors of Streptococcus agalactiae Stk1. As this target has been directly linked to bacterial virulence, these inhibitors can be considered as a promising step towards antivirulence drugs. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.004

文献信息

• Towards Gram-positive antivirulence drugs: New inhibitors of Streptococcus agalactiae Stk1
  作者：Mayalen Oxoby、François Moreau、Lionel Durant、Alexis Denis、Jean-Marie Genevard、Vanida Vongsouthi、Sonia Escaich、Vincent Gerusz

  DOI：10.1016/j.bmcl.2010.05.004

  日期：2010.6

  A structure-activity relationship study from a screening hit and structure-based design strategy has led to the identification of bisarylureas as potent inhibitors of Streptococcus agalactiae Stk1. As this target has been directly linked to bacterial virulence, these inhibitors can be considered as a promising step towards antivirulence drugs. (C) 2010 Elsevier Ltd. All rights reserved.