2'-tert-Butylsulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-4-hydroxy-phenyl]-amide | 476352-56-4

• 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: 2'-tert-Butylsulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-4-hydroxy-phenyl]-amide
• CAS: 476352-56-4
• 化学式: C₃₀H₂₇N₃O₅S
• 分子量: 541.627
• InChiKey: YNMRZJZVCIWLMH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.05
• 重原子数：
  39.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  128.52
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2'-tert-Butylsulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-4-hydroxy-phenyl]-amide 在 盐酸 、 ammonium acetate 作用下， 以 甲醇 为溶剂， 生成 3-(5-hydroxy-2-(4-[(2-aminosulfonyl)phenyl]phenylcarbonylamino)phenoxy)benzamidine
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2
• 作为产物：
  描述：

  3-氟-4-硝基苯酚 在 potassium carbonate 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 、 tin(ll) chloride 作用下， 以 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 2'-tert-Butylsulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-4-hydroxy-phenyl]-amide
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2