(2S)-2-({3-[(4-{4-[amino(imino)methyl]benzyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)amino]-2-benzyl-3-oxopropanoyl}amino)pentanedioic acid acetate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (2S)-2-({3-[(4-{4-[amino(imino)methyl]benzyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)amino]-2-benzyl-3-oxopropanoyl}amino)pentanedioic acid acetate
• 英文别名: acetic acid;(2S)-2-[[2-benzyl-3-[[4-[(4-carbamimidoylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-oxopropanoyl]amino]pentanedioic acid
• 化学式: C₂H₄O₂*C₃₁H₃₁N₅O₈
• 分子量: 661.668
• InChiKey: VIMAXLCSSPNMKY-AEELKVOVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.22
• 重原子数：
  48
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  250
• 氢给体数：
  7
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2-氨基-5-硝基苯酚 在 palladium on activated charcoal N-甲基吗啉 、 potassium fluoride 、 sodium hydroxide 、 盐酸羟胺 、 苄基三乙基氯化铵 、 氢气 、 potassium carbonate 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 溶剂黄146 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 (2S)-2-({3-[(4-{4-[amino(imino)methyl]benzyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)amino]-2-benzyl-3-oxopropanoyl}amino)pentanedioic acid acetate
  参考文献：
  名称：

  Toward a Novel Class of Antithrombotic Compounds with Dual Function. Discovery of 1,4-Benzoxazin-3(4H)-one Derivatives Possessing Thrombin Inhibitory and Fibrinogen Receptor Antagonistic Activities

  摘要：

  A novel class of potential antithrombotic compounds with moderate thrombin inhibitory and fibrinogen receptor antagonistic activity is described. Combination of anticoagulant and antiaggregatory activity in the same molecular entity is presented as a new promising approach in the search for novel antithrombotic agents.

  DOI：

  10.1021/jm048984g

文献信息

• [EN] ANTITHROMBOTIC COMPOUNDS WITH DUAL FUNCTION<br/>[FR] COMPOSES ANTITHROMBOTIQUES A FONCTION DUALE
  申请人：UNIV LJUBLJANA

  公开号：WO2005051934A1

  公开（公告）日：2005-06-09

  The present invention comprises compounds of the general formula (I) : and pharmaceutically acceptable salts thereof, wherein the substituents have in the description specified meaning. The compounds are used as antithrombotic agents possessing inhibitory activity on platelet aggregation and simultaneous thrombin and/or factor Xa inhibititory activity.

  本发明包括一般式(I)的化合物及其药学上可接受的盐，其中取代基具有描述中指定的含义。这些化合物被用作抗血栓药物，具有抑制血小板聚集和同时抑制凝血酶和/或因子Xa的活性。
• Toward a Novel Class of Antithrombotic Compounds with Dual Function. Discovery of 1,4-Benzoxazin-3(4<i>H</i>)-one Derivatives Possessing Thrombin Inhibitory and Fibrinogen Receptor Antagonistic Activities
  作者：Petra Štefanič Anderluh、Marko Anderluh、Janez Ilaš、Janez Mravljak、Marija Sollner Dolenc、Mojca Stegnar、Danijel Kikelj

  DOI：10.1021/jm048984g

  日期：2005.5.1

  A novel class of potential antithrombotic compounds with moderate thrombin inhibitory and fibrinogen receptor antagonistic activity is described. Combination of anticoagulant and antiaggregatory activity in the same molecular entity is presented as a new promising approach in the search for novel antithrombotic agents.