2-bromo-N-(3-(butylamino)phenyl)benzamide hydrochloride | 1367640-88-7

• 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-bromo-N-(3-(butylamino)phenyl)benzamide hydrochloride
• 英文别名: 2-bromo-N-[3-(butylamino)phenyl]benzamide;hydrochloride
• CAS: 1367640-88-7
• 化学式: C₁₇H₁₉BrN₂O*ClH
• 分子量: 383.716
• InChiKey: XXPMYHUHQBHMDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.34
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  41.1
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-bromo-N-(3-nitrophenyl)benzamide 在 sodium dithionite 、 三乙酰氧基硼氢化钠 作用下， 以 四氢呋喃 、 水 、 1,2-二氯乙烷 为溶剂， 反应 22.0h， 生成 2-bromo-N-(3-(butylamino)phenyl)benzamide hydrochloride
  参考文献：
  名称：

  Compounds and methods for treating diseases mediated by protease activated receptors

  摘要：

  该发明涉及使用式I的化合物治疗蛋白酶激活受体介导的疾病，通过给予式I的化合物或其前药或代谢物进行治疗。

  公开号：

  US09422262B2

文献信息

• Compounds and methods for treating diseases mediated by protease activated receptors
  申请人：Dockendorff Chris

  公开号：US09422262B2

  公开（公告）日：2016-08-23

  The invention relates to the use of a compound of Formula I for the treatment of protease-activated receptor mediated diseases by the administration of a compound of Formula I or a prodrug or metabolite thereof.

  该发明涉及使用式I的化合物治疗蛋白酶激活受体介导的疾病，通过给予式I的化合物或其前药或代谢物进行治疗。
• Discovery of 1,3-Diaminobenzenes as Selective Inhibitors of Platelet Activation at the PAR1 Receptor
  作者：Chris Dockendorff、Omozuanvbo Aisiku、Lynn VerPlank、James R. Dilks、Daniel A. Smith、Susanna F. Gunnink、Louisa Dowal、Joseph Negri、Michelle Palmer、Lawrence MacPherson、Stuart L. Schreiber、Robert Flaumenhaft

  DOI：10.1021/ml2002696

  日期：2012.3.8

  A high-throughput screen of the NIH-MLSMR compound collection, along with a series of secondary assays to identify potential targets of hit compounds, previously identified a 1,3-diaminobenzene scaffold that targets protease-activated receptor 1 (PAR1). We now report additional structure activity relationship (SAR) studies that delineate the requirements for activity at PAR1 and identify plasma-stable analogues with nanomolar inhibition of PAR1-mediated platelet activation. Compound 4 was declared as a probe (ML161) with the NIH Molecular Libraries Program. This compound inhibited platelet aggregation induced by a PAR1 peptide agonist or by thrombin but not by several other platelet agonists. Initial studies suggest that ML161 is an allosteric inhibitor of PAR1. These findings may be important for the discovery of antithrombotics with an improved safety profile.