5-tert-Butyl-2-{3,5-difluoro-4-(1-methyl-3-phenyl-propylamino)-6-[3-(5-trifluoromethyl-[1,2,4]oxadiazol-3-yl)-phenoxy]-pyridin-2-yloxy}-benzoic acid methyl ester | 867218-25-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-tert-Butyl-2-{3,5-difluoro-4-(1-methyl-3-phenyl-propylamino)-6-[3-(5-trifluoromethyl-[1,2,4]oxadiazol-3-yl)-phenoxy]-pyridin-2-yloxy}-benzoic acid methyl ester
• CAS: 867218-25-5
• 化学式: C₃₆H₃₃F₅N₄O₅
• 分子量: 696.674
• InChiKey: IJPJTCGZRFOKKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.53
• 重原子数：
  50.0
• 可旋转键数：
  11.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  108.6
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  5-tert-Butyl-2-{3,5-difluoro-4-(1-methyl-3-phenyl-propylamino)-6-[3-(5-trifluoromethyl-[1,2,4]oxadiazol-3-yl)-phenoxy]-pyridin-2-yloxy}-benzoic acid methyl ester 在 镍 lithium hydroxide 、 氢气 、 三乙胺 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 生成 5-tert-Butyl-2-[6-(3-carbamimidoyl-phenoxy)-3,5-difluoro-4-(1-methyl-3-phenyl-propylamino)-pyridin-2-yloxy]-benzoic acid
  参考文献：
  名称：

  The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex

  摘要：

  The activated Factor VII/tissue factor complex (FVIIa/TF) plays a key role in the formation of blood clots. Inhibition of this complex may lead to new antithrombotic drugs. An X-ray crystal structure of a fluoropyridine-based FVIIa/TF inhibitor bound in the active site of the enzyme complex suggested that incorporation of substitution at the 5-position of the hydroxybenzoic acid side chain could lead to the formation of more potent inhibitors through interactions with the S1'/S2' pocket.

  DOI：

  10.1016/j.bmcl.2005.07.059
• 作为产物：
  描述：

  (1-Methyl-3-phenyl-propyl)-(2,3,5,6-tetrafluoro-pyridin-4-yl)-amine 在 potassium carbonate 、 caesium carbonate 作用下， 以 二甲基亚砜 为溶剂， 生成 5-tert-Butyl-2-{3,5-difluoro-4-(1-methyl-3-phenyl-propylamino)-6-[3-(5-trifluoromethyl-[1,2,4]oxadiazol-3-yl)-phenoxy]-pyridin-2-yloxy}-benzoic acid methyl ester
  参考文献：
  名称：

  The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex

  摘要：

  The activated Factor VII/tissue factor complex (FVIIa/TF) plays a key role in the formation of blood clots. Inhibition of this complex may lead to new antithrombotic drugs. An X-ray crystal structure of a fluoropyridine-based FVIIa/TF inhibitor bound in the active site of the enzyme complex suggested that incorporation of substitution at the 5-position of the hydroxybenzoic acid side chain could lead to the formation of more potent inhibitors through interactions with the S1'/S2' pocket.

  DOI：

  10.1016/j.bmcl.2005.07.059