1-([1,1'-Biphenyl]-3-yl)-2-(pyridin-4-yl)ethane-1,2-dione | 918540-98-4

• 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-([1,1'-Biphenyl]-3-yl)-2-(pyridin-4-yl)ethane-1,2-dione
• 英文别名: 1-(3-phenylphenyl)-2-pyridin-4-ylethane-1,2-dione
• CAS: 918540-98-4
• 化学式: C₁₉H₁₃NO₂
• 分子量: 287.318
• InChiKey: JANBZUQFOVLHHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  47
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-([1,1'-Biphenyl]-3-yl)-2-(pyridin-4-yl)ethane-1,2-dione 、 甲胍 在 sodium carbonate 作用下， 以 乙醇 、 水 为溶剂， 生成 2-amino-5-(1,1'-biphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one
  参考文献：
  名称：

  Pyridinyl aminohydantoins as small molecule BACE1 inhibitors

  摘要：

  A novel class of pyridinyl aminohydantoins was designed and prepared as highly potent BACE1 inhibitors. Compound (S)-4g showed excellent potency with IC50 of 20 nM for BACE1. X-ray crystallography indicated that the interaction between pyridine nitrogen and the tryptophan Trp76 was a key feature in the S2' region of the enzyme that contributed to increased potency. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.136
• 作为产物：
  描述：

  4-(1,1'-biphenyl-3-ylethynyl)pyridine 在 potassium permanganate 、 碳酸氢钠 、 magnesium sulfate 作用下， 以 水 为溶剂， 生成 1-([1,1'-Biphenyl]-3-yl)-2-(pyridin-4-yl)ethane-1,2-dione
  参考文献：
  名称：

  Pyridinyl aminohydantoins as small molecule BACE1 inhibitors

  摘要：

  A novel class of pyridinyl aminohydantoins was designed and prepared as highly potent BACE1 inhibitors. Compound (S)-4g showed excellent potency with IC50 of 20 nM for BACE1. X-ray crystallography indicated that the interaction between pyridine nitrogen and the tryptophan Trp76 was a key feature in the S2' region of the enzyme that contributed to increased potency. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.136

文献信息

• Pyridinyl aminohydantoins as small molecule BACE1 inhibitors
  作者：Ping Zhou、Yanfang Li、Yi Fan、Zheng Wang、Rajiv Chopra、Andrea Olland、Yun Hu、Ronald L. Magolda、Menelas Pangalos、Peter H. Reinhart、M. James Turner、Jonathan Bard、Michael S. Malamas、Albert J. Robichaud

  DOI：10.1016/j.bmcl.2010.01.136

  日期：2010.4

  A novel class of pyridinyl aminohydantoins was designed and prepared as highly potent BACE1 inhibitors. Compound (S)-4g showed excellent potency with IC50 of 20 nM for BACE1. X-ray crystallography indicated that the interaction between pyridine nitrogen and the tryptophan Trp76 was a key feature in the S2' region of the enzyme that contributed to increased potency. (C) 2010 Elsevier Ltd. All rights reserved.