[[2-(3-Cyano-phenoxy)-ethyl]-(2'-sulfamoyl-biphenyl-4-carbonyl)-amino]-acetic acid | 476352-41-7

• 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-(3-Cyano-phenoxy)-ethyl]-(2'-sulfamoyl-biphenyl-4-carbonyl)-amino]-acetic acid
• CAS: 476352-41-7
• 化学式: C₂₄H₂₁N₃O₆S
• 分子量: 479.513
• InChiKey: CZORWYNBXJLYJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.48
• 重原子数：
  34.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  150.79
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [[2-(3-Cyano-phenoxy)-ethyl]-(2'-sulfamoyl-biphenyl-4-carbonyl)-amino]-acetic acid 在 盐酸 、 ammonium acetate 作用下， 以 甲醇 为溶剂， 生成 2-[2-(3-Carbamimidoylphenoxy)ethyl-[4-(2-sulfamoylphenyl)benzoyl]amino]acetic acid
  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：

  2-溴-N-叔丁基苯磺酰胺 在 bis-triphenylphosphine-palladium(II) chloride 、 potassium carbonate 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 caesium carbonate 、 三乙胺 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 [[2-(3-Cyano-phenoxy)-ethyl]-(2'-sulfamoyl-biphenyl-4-carbonyl)-amino]-acetic acid
  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