N,N'-bis(1H-benzimidazol-2-ylmethyl)urea | 945473-71-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N,N'-bis(1H-benzimidazol-2-ylmethyl)urea
• 英文别名: 1,3-bis(1H-benzimidazol-2-ylmethyl)urea
• CAS: 945473-71-2
• 化学式: C₁₇H₁₆N₆O
• 分子量: 320.354
• InChiKey: LJBNBKSCXAYOKX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  98.5
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  邻苯二胺 在 盐酸 作用下， 以 水 为溶剂， 反应 0.07h， 生成 N,N'-bis(1H-benzimidazol-2-ylmethyl)urea
  参考文献：
  名称：

  Molecular docking guided structure based design of symmetrical N,N′-disubstituted urea/thiourea as HIV-1 gp120–CD4 binding inhibitors

  摘要：

  Induced fit molecular docking studies were performed on BMS-806 derivatives reported as small molecule inhibitors of HIV-1 gp120-CD4 binding. Comprehensive study of protein-ligand interactions guided in identification and design of novel symmetrical N,N'-disubstituted urea and thiourea as HIV-1 gp120-CD4 binding inhibitors. These molecules were synthesized in aqueous medium using microwave irradiation. Synthesized molecules were screened for their inhibitory ability by HIV-1 gp120-CD4 capture enzyme-linked immunosorbent assay (ELISA). Designed compounds were found to inhibit HIV-1 gp120-CD4 binding in micromolar (0.013-0.247 mu M) concentrations. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.05.038

文献信息

• Molecular docking guided structure based design of symmetrical N,N′-disubstituted urea/thiourea as HIV-1 gp120–CD4 binding inhibitors
  作者：Sree Kanth Sivan、Radhika Vangala、Vijjulatha Manga

  DOI：10.1016/j.bmc.2013.05.038

  日期：2013.8

  Induced fit molecular docking studies were performed on BMS-806 derivatives reported as small molecule inhibitors of HIV-1 gp120-CD4 binding. Comprehensive study of protein-ligand interactions guided in identification and design of novel symmetrical N,N'-disubstituted urea and thiourea as HIV-1 gp120-CD4 binding inhibitors. These molecules were synthesized in aqueous medium using microwave irradiation. Synthesized molecules were screened for their inhibitory ability by HIV-1 gp120-CD4 capture enzyme-linked immunosorbent assay (ELISA). Designed compounds were found to inhibit HIV-1 gp120-CD4 binding in micromolar (0.013-0.247 mu M) concentrations. (C) 2013 Elsevier Ltd. All rights reserved.