1-(2,6-dihydroxybenzoyl)-3-diphenylmethyl-urea | 1186371-85-6

• 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: 1-(2,6-dihydroxybenzoyl)-3-diphenylmethyl-urea
• 英文别名: N-(benzhydrylcarbamoyl)-2,6-dihydroxybenzamide
• CAS: 1186371-85-6
• 化学式: C₂₁H₁₈N₂O₄
• 分子量: 362.385
• InChiKey: KOEMGZKYPZVGAO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  98.7
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-(benzhydrylcarbamoyl)-2,6-bis(phenylmethoxy)benzamide 在 氢溴酸 作用下， 以 溶剂黄146 为溶剂， 反应 6.0h， 生成 1-(2,6-dihydroxybenzoyl)-3-diphenylmethyl-urea
  参考文献：
  名称：

  Discovering Potent Small Molecule Inhibitors of Cyclophilin A Using de Novo Drug Design Approach

  摘要：

  This work describes an integrated approach of de novo drug design, chemical synthesis, and bioassay for quick identification of a series of novel small molecule cyclophilin A (CypA) inhibitors (1-3). The activities or the two most potent CypA inhibitors (3h and 3i) are 2.59 and 1.52 nM, respectively, which are about 16 and 27 times more potent than that of cyclosporin A. This study clearly demonstrates the power of our de novo drug design strategy and the related program LigBuilder 2.0 in drug discovery.

  DOI：

  10.1021/jm9008295

文献信息

• Discovering Potent Small Molecule Inhibitors of Cyclophilin A Using de Novo Drug Design Approach
  作者：Shuaishuai Ni、Yaxia Yuan、Jin Huang、Xiaona Mao、Maosheng Lv、Jin Zhu、Xu Shen、Jianfeng Pei、Luhua Lai、Hualiang Jiang、Jian Li

  DOI：10.1021/jm9008295

  日期：2009.9.10

  This work describes an integrated approach of de novo drug design, chemical synthesis, and bioassay for quick identification of a series of novel small molecule cyclophilin A (CypA) inhibitors (1-3). The activities or the two most potent CypA inhibitors (3h and 3i) are 2.59 and 1.52 nM, respectively, which are about 16 and 27 times more potent than that of cyclosporin A. This study clearly demonstrates the power of our de novo drug design strategy and the related program LigBuilder 2.0 in drug discovery.