3-(3-t-butyl-5-(3-(naphthalen-1-yl)ureido)-1H-pyrazol-1-yl)benzoic acid | 872171-59-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(3-t-butyl-5-(3-(naphthalen-1-yl)ureido)-1H-pyrazol-1-yl)benzoic acid
• 英文别名: 3-[3-Tert-butyl-5-[3-(naphthalen-1-yl)ureido]-1H-pyrazol-1-yl]benzoic acid；3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]benzoic acid
• CAS: 872171-59-0
• 化学式: C₂₅H₂₄N₄O₃
• 分子量: 428.491
• InChiKey: OPCHFWQVVYDOOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  96.2
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(3-t-butyl-5-(3-(naphthalen-1-yl)ureido)-1H-pyrazol-1-yl)benzoic acid 、 N-甲基乙二胺 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 作用下， 生成 N-(2-aminoethyl)-3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-methylbenzamide
  参考文献：
  名称：

  Biochemical and biophysical characterization of unique switch pocket inhibitors of p38α

  摘要：

  Herein we describe the identification and characterization of a class of molecules that are believed to extend into a region of p38 known as the 'switch pocket'. Although these molecules lack a canonical hinge binding motif, they show K(i) values as low as 100 nM against p38. We show that molecules that interact with this region of the protein demonstrate different binding kinetics than a canonical ATP mimetic, as well as a wide range of kinome profiles. Thus, the switch pocket presents new opportunities for kinome selectivity which could result in unique biochemical responses and offer new opportunities in the field of kinase drug discovery. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.097

文献信息

• Anti-inflammatory medicaments
  申请人：Flynn L. Daniel

  公开号：US20050288286A1

  公开（公告）日：2005-12-29

  Novel compounds and methods of using those compounds for the treatment of inflammatory conditions are provided. In a preferred embodiment, modulation of the activation state of p38 kinase protein comprises the step of contacting the kinase protein with the novel compounds.

  提供了用于治疗炎症性疾病的新化合物和使用这些化合物的方法。在一个首选实施例中，调节p38激酶蛋白的活化状态包括将该激酶蛋白与新化合物接触的步骤。
• ANTI-INFLAMMATORY MEDICAMENTS
  申请人：Flynn Daniel L.

  公开号：US20090312349A1

  公开（公告）日：2009-12-17

  Novel compounds and methods of using those compounds for the treatment of inflammatory conditions, hyperproliferative diseases, cancer, and diseases characterized by hyper-vascularization are provided. In a preferred embodiment, modulation of the activation state of p38 kinase protein, abl kinase protein, bcr-abl kinase protein, braf kinase protein, VEGFR kinase protein, or PDGFR kinase protein comprises the step of contacting said kinase protein with the novel compounds.

  本发明提供了新型化合物及其使用方法，用于治疗炎症状况、过度增殖性疾病、癌症和以高血管化为特征的疾病。在一个优选实施例中，调节p38激酶蛋白、abl激酶蛋白、bcr-abl激酶蛋白、braf激酶蛋白、VEGFR激酶蛋白或PDGFR激酶蛋白的活化状态包括将该激酶蛋白与新型化合物接触的步骤。
• EP1836173A4
  申请人：——

  公开号：EP1836173A4

  公开（公告）日：2009-07-08
• US7202257B2
  申请人：——

  公开号：US7202257B2

  公开（公告）日：2007-04-10
• US7342037B2
  申请人：——

  公开号：US7342037B2

  公开（公告）日：2008-03-11