4-(1-{2-Hydroxy-3-[5-(methylsulfonyl)-3-{3-[(2-morpholin-4-yl-2-oxoethyl)sulfanyl]-4-(trifluoromethyl)phenyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]propyl}piperidin-4-yl)-2H-1,4-benzoxazin-3(4H)-one | 1049102-84-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(1-{2-Hydroxy-3-[5-(methylsulfonyl)-3-{3-[(2-morpholin-4-yl-2-oxoethyl)sulfanyl]-4-(trifluoromethyl)phenyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]propyl}piperidin-4-yl)-2H-1,4-benzoxazin-3(4H)-one
• 英文别名: rac-4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(3-(2-morpholino-2-oxoethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one；4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
• CAS: 1049102-84-2
• 化学式: C₃₆H₄₃F₃N₆O₇S₂
• 分子量: 792.901
• InChiKey: RPHMLZQVRGKSSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  54
• 可旋转键数：
  10
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  171
• 氢给体数：
  1
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  4-哌啶-4-基-1,4-苯并恶嗪-3-酮 、 2-((5-(5-(methylsulfonyl)-1-(oxiran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenyl)thio)-1-morpholinoethan-1-one 以 乙醇 为溶剂， 生成 4-(1-{2-Hydroxy-3-[5-(methylsulfonyl)-3-{3-[(2-morpholin-4-yl-2-oxoethyl)sulfanyl]-4-(trifluoromethyl)phenyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]propyl}piperidin-4-yl)-2H-1,4-benzoxazin-3(4H)-one
  参考文献：
  名称：

  Thioether acetamides as P3 binding elements for tetrahydropyrido-pyrazole cathepsin S inhibitors

  摘要：

  A series of tetrahydropyrido-pyrazole cathepsin S (CatS) inhibitors with thioether acetamide functional groups were prepared with the goal of improving upon the cellular activity of amidoethylthioethers. This Letter describes altered amide connectivity, in conjunction with changes to other binding elements, resulting in improved potency, as well as increased knowledge of the relationship between this chemotype and human CatS activity. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.01.103

文献信息

• TETRAHYDRO-PYRAZOLO-PYRIDINE THIOETHER MODULATORS OF CATHEPSIN S
  申请人：Ameriks Michael K.

  公开号：US20090099157A1

  公开（公告）日：2009-04-16

  Tetrahydro-pyrazolo-pyridine thioether compounds are described, which are useful as cathepsin S modulators. Such compounds may be used in pharmaceutical compositions and methods for the treatment of disease states, disorders, and conditions mediated by cathepsin S activity, such as psoriasis, pain, multiple sclerosis, atherosclerosis, and rheumatoid arthritis.

  描述了四氢-吡唑-吡啶硫醚化合物，它们可用作猫hepsin S调节剂。这些化合物可用于制备药物组合物和治疗疾病状态、疾病和病情的方法，这些疾病状态、疾病和病情是由猫hepsin S活性介导的，例如银屑病、疼痛、多发性硬化症、动脉硬化和类风湿性关节炎。