BAPA' | 944925-37-5

• 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: BAPA'
• 英文别名: benzylsulfonyl-D-argininyl-proline-(4-amidinobenzyl)amide；benzylsulphonyl-D-arginyl-prolyl-4-amidinobenzylamide；(benzylsulphonyl-D-arginyl)-prolyl-4-amidinobenzylamine；(2s)-1-[(2r)-2-(Benzylsulfonylamino)-5-Guanidino-Pentanoyl]-N-[(4-Carbamimidoylphenyl)methyl]pyrrolidine-2-Carboxamide；(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
• CAS: 944925-37-5
• 化学式: C₂₆H₃₆N₈O₄S
• 分子量: 556.689
• InChiKey: QKFCYPKTTJCUSZ-YADHBBJMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  39
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  218
• 氢给体数：
  6
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  benzylsulfonyl-D-argininyl-proline trifluoroacetate 、 4-amidinobenzylamine dihydrochloride 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.25h， 生成 BAPA'
  参考文献：
  名称：

  Identification of the First Low-Molecular-Weight Inhibitors of Matriptase-2

  摘要：

  As recently discovered, matriptase-2, a type II transmembrane serine protease, plays a crucial role in body iron homeostasis by down-regulating hepcidin expression, which results in increased iron levels. Thus, matriptase-2 represents a novel target for the development of enzyme inhibitors potentially useful for the treatment of systemic iron overload (hemochromatosis). A comparative three-dimensional model of the catalytic domain of matriptase-2 was generated and utilized for structure-based virtual screening in combination with similarity searching and knowledge-based compound design. Two N-protected dipeptide amides containing a 4-amidinobenzylamide as PI residue (compounds 1 and 3) were identified as the first small molecule inhibitors of matriptase-2 with K-i values of 170 and 460 nM, respectively. An inhibitor of the closely related protease matriptase (compound 2, K-i = 220 nM), with more than 50-fold selectivity over matriptase-2, was also identified.

  DOI：

  10.1021/jm100183e

文献信息

• MACROCYCLIC INHIBITORS OF SERINE PROTEASE ENZYMES
  申请人：Marsault Éric

  公开号：US20120270807A1

  公开（公告）日：2012-10-25

  The present invention relates to novel macrocyclic compounds and salts thereof that bind to and/or are inhibitors of serine protease enzymes. The present invention also relates to intermediates of these compounds, pharmaceutical compositions containing these compounds and methods of using the compounds. These compounds are useful as therapeutics for treatment and prevention of a range of disease indications including hyperproliferative disorders, in particular those characterized by tumor metastasis, inflammatory disorders, skin and tissue disorders, cardiovascular disorders, respiratory disorders and viral infections.

  本发明涉及新型大环化合物及其盐，它们能结合和/或抑制丝氨酸蛋白酶酶。本发明还涉及这些化合物的中间体，含有这些化合物的制药组合物以及使用这些化合物的方法。这些化合物可用于治疗和预防一系列疾病指标，包括增生性疾病，特别是那些以肿瘤转移为特征的疾病，炎症性疾病，皮肤和组织疾病，心血管疾病，呼吸系统疾病和病毒感染。
• METHODS OF USING MACROCYCLIC INHIBITORS OF SERINE PROTEASE ENZYMES
  申请人：Marsault Éric

  公开号：US20120270769A1

  公开（公告）日：2012-10-25

  The present invention relates to novel macrocyclic compounds and salts thereof that bind to and/or are inhibitors of serine protease enzymes and methods of using the compounds. The present invention also relates to intermediates of these compounds, pharmaceutical compositions containing these compounds and methods of using the same. These compounds are useful as therapeutics for treatment and prevention of a range of disease indications including hyperproliferative disorders, in particular those characterized by tumor metastasis, inflammatory disorders, skin and tissue disorders, cardiovascular disorders, respiratory disorders and viral infections.

  本发明涉及新型大环化合物及其盐，这些化合物与/或抑制丝氨酸蛋白酶酶的结合，并使用这些化合物的方法。本发明还涉及这些化合物的中间体、含有这些化合物的制药组合物以及使用它们的方法。这些化合物可用作治疗和预防一系列疾病指标的治疗剂，包括高增殖性疾病，特别是肿瘤转移、炎症性疾病、皮肤和组织疾病、心血管疾病、呼吸系统疾病和病毒感染。
• ANTIKOAGULATION VON HUMANEM BLUT EX VIVO
  申请人：Hellstern, Peter

  公开号：EP1973929B1

  公开（公告）日：2010-09-29
• Anticoagulation Of Human Blood Ex Vivo
  申请人：Hellstern Peter

  公开号：US20100280412A1

  公开（公告）日：2010-11-04

  The present invention relates to a method for the anticoagulation of human blood ex vivo in which blood calcium concentration remains the same, no thrombin is formed and thrombocyte function is not affected. The invention further relates to a blood coagulation factor Xa inhibitor that can be advantageously used in this method, an agent that contains an inhibitor of the blood coagulation factor Xa, and a kit for diagnosing cellular blood components. The anticoagulated blood obtained according to the invention can be used for examining cellular blood components, for example for the diagnosis of thrombocyte function.
• US8129547B2
  申请人：——

  公开号：US8129547B2

  公开（公告）日：2012-03-06