(S)-[2-(4-Benzyloxy-3-methoxy-phenyl)-2-(4-cyano-phenylamino)-acetylamino]-phenyl-acetic acid methyl ester | 847896-87-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-[2-(4-Benzyloxy-3-methoxy-phenyl)-2-(4-cyano-phenylamino)-acetylamino]-phenyl-acetic acid methyl ester
• CAS: 847896-87-1
• 化学式: C₃₂H₂₉N₃O₅
• 分子量: 535.599
• InChiKey: FLRJRPDZUGFMFB-ZSXSBBPPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.33
• 重原子数：
  40.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  109.68
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (S)-[2-(4-Benzyloxy-3-methoxy-phenyl)-2-(4-cyano-phenylamino)-acetylamino]-phenyl-acetic acid methyl ester 在 镍 lithium hydroxide 、 TEA 、 盐酸羟胺 、 氢气 作用下， 以 四氢呋喃 、 乙醇 、 溶剂黄146 为溶剂， 生成 (S)-[(R)-2-(4-benzyloxy-3-methoxyphenyl)-2-(4-carbamimidoylphenylamino)acetylamino]phenylacetic acid
  参考文献：
  名称：

  Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors

  摘要：

  Proof of concept experiments have shown that tissue factor/factor Vila inhibitors have antithrombotic activity without enhancing bleeding propensity. Starting from lead compounds generated by a biased combinatorial approach, phenylglycine amide tissue factor/factor Vila inhibitors with low nanomolar affinity and good selectivity against other serine proteases of the coagulation cascade were designed, using the guidance of X-ray structural analysis and molecular modelling. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.092
• 作为产物：
  描述：

  methyl (RS)-(4-benzyloxy-3-methoxy-phenyl)-(4-cyano-phenylamino)-acetate 在 lithium hydroxide 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 (S)-[2-(4-Benzyloxy-3-methoxy-phenyl)-2-(4-cyano-phenylamino)-acetylamino]-phenyl-acetic acid methyl ester
  参考文献：
  名称：

  Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors

  摘要：

  Proof of concept experiments have shown that tissue factor/factor Vila inhibitors have antithrombotic activity without enhancing bleeding propensity. Starting from lead compounds generated by a biased combinatorial approach, phenylglycine amide tissue factor/factor Vila inhibitors with low nanomolar affinity and good selectivity against other serine proteases of the coagulation cascade were designed, using the guidance of X-ray structural analysis and molecular modelling. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.092