N4-(benzofuran-5-ylmethyl)-6-(2-methyl-6-phenyl-phenoxy)-1,3,5-triazine-2,4-diamine | 1258268-34-6

• 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: N4-(benzofuran-5-ylmethyl)-6-(2-methyl-6-phenyl-phenoxy)-1,3,5-triazine-2,4-diamine
• 英文别名: 2-N-(1-benzofuran-5-ylmethyl)-6-(2-methyl-6-phenylphenoxy)-1,3,5-triazine-2,4-diamine
• CAS: 1258268-34-6
• 化学式: C₂₅H₂₁N₅O₂
• 分子量: 423.474
• InChiKey: DJHYSMKKGDNTER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  99.1
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  N-(benzofuran-5-ylmethyl)-4-chloro-6-((3-methyl-[1,1'-biphenyl]-2-yl)oxy)-1,3,5-triazin-2-amine 在 氨 作用下， 以 甲醇 为溶剂， 生成 N4-(benzofuran-5-ylmethyl)-6-(2-methyl-6-phenyl-phenoxy)-1,3,5-triazine-2,4-diamine
  参考文献：
  名称：

  Discovery and SAR of a series of 4,6-diamino-1,3,5-triazin-2-ol as novel non-nucleoside reverse transcriptase inhibitors of HIV-1

  摘要：

  The discovery and SAR study of a series of 4,6-diamino-1,3,5-triazin-2-ol compounds as novel HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) are reported. The lead compounds in this series showed excellent activity against wild-type and drug-resistant RT enzymes and viral strains. In addition, compounds from this series demonstrated favorable pharmacokinetic profile in rat. A preliminary modeling study was conducted to understand the binding mode of this series of compounds. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.034

文献信息

• Discovery and SAR of a series of 4,6-diamino-1,3,5-triazin-2-ol as novel non-nucleoside reverse transcriptase inhibitors of HIV-1
  作者：Bin Liu、Younghee Lee、Jinming Zou、H. Michael Petrassi、Rhoda W. Joseph、Wenchun Chao、Enrique L. Michelotti、Marina Bukhtiyarova、Eric B. Springman、Bruce D. Dorsey

  DOI：10.1016/j.bmcl.2010.09.034

  日期：2010.11

  The discovery and SAR study of a series of 4,6-diamino-1,3,5-triazin-2-ol compounds as novel HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) are reported. The lead compounds in this series showed excellent activity against wild-type and drug-resistant RT enzymes and viral strains. In addition, compounds from this series demonstrated favorable pharmacokinetic profile in rat. A preliminary modeling study was conducted to understand the binding mode of this series of compounds. (C) 2010 Elsevier Ltd. All rights reserved.