[4-(氨基甲酰氨基)苯基]硼酸 | 102169-43-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: [4-(氨基甲酰氨基)苯基]硼酸
• 英文名称: (4-[(aminocarbonyl)amino]phenyl)boronic acid
• 英文别名: [4-(Carbamoylamino)phenyl]boronic acid
• CAS: 102169-43-7
• 化学式: C₇H₉BN₂O₃
• 分子量: 179.971
• InChiKey: FGZMBFMSWMKKBJ-UHFFFAOYSA-N

物化性质

• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.14
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  95.6
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [4-(氨基甲酰氨基)苯基]硼酸 、 3-(4-iodophenyl)-3-(trifluoromethyl)diaziridine 在 四(三苯基膦)钯 potassium carbonate 、 sodium hydroxide 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 96.0h， 以15%的产率得到N-(4'-[3-(trifluoromethyl)-3-diaziridinyl]-4-biphenylyl)urea
  参考文献：
  名称：

  [EN] NOVEL BIPHENYL COMPOUNDS AND THEIR USE
  [FR] NOUVEAUX COMPOSES DE BIPHENYLE ET UTILISATION DE CEUX-CI

  摘要：

  公开号：

  WO2006020358A3
• 作为产物：
  描述：

  氯磺酰异氰酸酯 、 4-氨基苯硼酸频哪醇酯 在 sodium hydroxide 作用下， 以 dichlorome 、 二氯甲烷 、 水 为溶剂， 反应 20.0h， 以54%的产率得到[4-(氨基甲酰氨基)苯基]硼酸
  参考文献：
  名称：

  [EN] NOVEL BIPHENYL COMPOUNDS AND THEIR USE
  [FR] NOUVEAUX COMPOSES DE BIPHENYLE ET UTILISATION DE CEUX-CI

  摘要：

  公开号：

  WO2006020358A3

文献信息

• Novel Biphenyl Compounds And Their Use
  申请人：Chaudhari M. Amita

  公开号：US20070265345A1

  公开（公告）日：2007-11-15

  The invention is directed to certain biphenyl compounds. Specifically, the invention is directed to compounds according to Formula I: wherein R1, R2, R3, R4, R5, R6, R7, R8, R9, and Y are as defined below, and to pharmaceutically-acceptable salts thereof. The compounds of the invention are KSP inhibitors, particularly human KSP inhibitors, and can be useful for the treatment for a variety of diseases and conditions, such as cancer, hyperplasias, restenosis, cardiac hypertrophy, immune disorders, fungal disorders, and inflammation. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting KSP and treatment of conditions associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention. In an additional aspect, the invention provides methods of screening for compounds that will bind to a KSP kinesin, for example compounds that will displace or compete with the binding of the compounds of the invention. The methods comprise combining a labeled compound of the invention, a KSP kinesin, and at least one candidate agent and determining the binding of the candidate bioactive agent to the KSP kinesin. In a further aspect, the invention provides methods of screening for modulators of KSP kinesin activity. The methods comprise combining a compound of the invention, a KSP kinesin, and at least one candidate agent and determining the effect of the candidate bioactive agent on the KSP kinesin activity.

  本发明涉及某些联苯化合物。具体而言，本发明涉及以下式I的化合物：其中R1，R2，R3，R4，R5，R6，R7，R8，R9和Y如下定义，并且其药学上可接受的盐。本发明的化合物是KSP抑制剂，特别是人类KSP抑制剂，并可用于治疗多种疾病和病况，如癌症、增生、再狭窄、心脏肥大、免疫障碍、真菌感染和炎症。因此，本发明还涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物来抑制KSP并治疗相关病症的方法。在另一个方面，本发明提供了筛选将结合到KSP肌动蛋白的化合物的方法，例如将与本发明化合物的结合位点相竞争或置换的化合物。该方法包括将标记的本发明化合物、KSP肌动蛋白和至少一个候选活性剂结合，并确定候选活性剂与KSP肌动蛋白的结合情况。在进一步的方面，本发明提供了筛选KSP肌动蛋白活性调节剂的方法。该方法包括将本发明化合物、KSP肌动蛋白和至少一个候选活性剂结合，并确定候选活性剂对KSP肌动蛋白活性的影响。
• Novel 4-amino-furo[2,3-d]pyrimidines as Tie-2 and VEGFR2 dual inhibitors
  作者：Yasushi Miyazaki、Shinichiro Matsunaga、Jun Tang、Yutaka Maeda、Masato Nakano、Rocher J. Philippe、Megumi Shibahara、Wei Liu、Hideyuki Sato、Liping Wang、Robert T. Nolte

  DOI：10.1016/j.bmcl.2005.03.034

  日期：2005.5

  A novel class of furo[2,3-d]pyrimidines has been discovered as potent dual inhibitors of Tie-2 and VEGFR2 receptor tyrosine kinases (TK) and a diarylurea moiety at 5-position shows remarkably enhanced activity against both enzymes. One of the most active compounds, 4-amino-3-(4-((2-fluoro-5-(trifluoromethyl)phenyl)amino-carbonylamino)phenyl)-2-(4-methoxyphenyl)furo[2,3-d]pyrimidine (7k) is <3 nM on both TK receptors and the activity is rationalized based on the X-ray crystal structure.