1-(3-chlorophenyl)-3-(3-(9-methyl-6-(methylthio)-9H-purin-2-yl)phenyl)urea | 1237785-76-0

• 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: 1-(3-chlorophenyl)-3-(3-(9-methyl-6-(methylthio)-9H-purin-2-yl)phenyl)urea
• CAS: 1237785-76-0
• 化学式: C₂₀H₁₇ClN₆OS
• 分子量: 424.914
• InChiKey: HLHQLVBXNVAFOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.05
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  84.73
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(3-chlorophenyl)-3-(3-(9-methyl-6-(methylthio)-9H-purin-2-yl)phenyl)urea 在 间氯过氧苯甲酸 作用下， 以 四氢呋喃 为溶剂， 反应 23.0h， 以94%的产率得到C₂₀H₁₇ClN₆O₃S
  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
• 作为产物：
  描述：

  3-(9-methyl-6-(methylthio)-9H-purin-2-yl)aniline 、 间氯苯异氰酸酯 以 四氢呋喃 为溶剂， 反应 2.0h， 以64%的产率得到1-(3-chlorophenyl)-3-(3-(9-methyl-6-(methylthio)-9H-purin-2-yl)phenyl)urea
  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