2-(4-{6-[(2,4-difluorophenyl)thio][1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl acetate

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-(4-{6-[(2,4-difluorophenyl)thio][1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl acetate
• 英文别名: 2-(4-(6-(2,4-Difluorophenylthio)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl)-2-oxoethyl acetate hydrochloride；[2-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-oxoethyl] acetate
• 化学式: C₂₁H₂₀F₂N₄O₃S
• 分子量: 446.478
• InChiKey: SULJLPNAVBCKJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-(4-{6-[(2,4-difluorophenyl)thio][1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl acetate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 2-(4-{6-[(2,4-difluorophenyl)thio][1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl acetate hydrochloride
  参考文献：
  名称：

  WO2006/18735

  摘要：

  公开号：
• 作为产物：
  描述：

  6-[(2,4-difluorophenyl)thio]-3-piperidin-4-yl[1,2,4]triazolo[4,3-a]pyridine dihydrochloride 、 乙酰氧基乙酰氯 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 2-(4-{6-[(2,4-difluorophenyl)thio][1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl acetate
  参考文献：
  名称：

  WO2006/18735

  摘要：

  公开号：

文献信息

• Novel Triazolopyridine Compounds
  申请人：Rucker Paul V.

  公开号：US20090209577A1

  公开（公告）日：2009-08-20

  This invention is directed generally to triazolopyridine compounds that generally inhibit p38 kinase, TNF, and/or cyclooxygenase activity. Such triazolopyridine include compounds generally corresponding in structure to the following formula: wherein R 1 , R 2 and R 3 , are as defined in this specification. This invention also is directed to compositions of such triazolopyridines (particularly pharmaceutical compositions), intermediates for the syntheses of such triazolopyridines, methods for making such triazolopyridines, and methods for treating (including preventing) conditions (typically pathological conditions) associated with p38 kinase activity, TNF activity, and/or cyclooxygenase-2 activity.

  本发明通常涉及三唑并吡啶化合物，其通常抑制p38激酶、TNF和/或环氧合酶活性。这样的三唑并吡啶包括通常对应于以下结构式的化合物：其中R1、R2和R3如本说明书中所定义。本发明还涉及这种三唑并吡啶的组合物（特别是制药组合物）、合成这种三唑并吡啶的中间体、制备这种三唑并吡啶的方法，以及治疗（包括预防）与p38激酶活性、TNF活性和/或环氧合酶-2活性相关的疾病（通常是病理性疾病）的方法。
• Novel Triazolopyridine Compounds for the Treatment of Inflammation
  申请人：Rucker Paul V.

  公开号：US20090215817A1

  公开（公告）日：2009-08-27

  This invention is directed generally to triazolopyridine compounds that generally inhibit p38 kinase, TNF, and/or cyclooxygenase activity. Such triazolopyridine include compounds generally corresponding in structure to the following formula: wherein R 1 , R 2 , R 3 , R 4 , and R 5 are as defined in this specification. This invention also is directed to compositions of such triazolopyridines (particularly pharmaceutical compositions), intermediates for the syntheses of such triazolopyridines, methods for making such triazolopyridines, and methods for treating (including preventing) conditions (typically pathological conditions) associated with p38 kinase activity, TNF activity, and/or cyclooxygenase-2 activity.

  本发明通常涉及三唑并吡啶化合物，这些化合物通常抑制p38激酶、TNF和/或环氧合酶活性。这样的三唑并吡啶包括通常对应于以下结构式的化合物：其中R1、R2、R3、R4和R5如本规范中所定义。本发明还涉及这种三唑并吡啶的组合物（特别是药物组合物），用于合成这种三唑并吡啶的中间体，制备这种三唑并吡啶的方法，以及治疗（包括预防）与p38激酶活性、TNF活性和/或环氧合酶-2活性相关的疾病（通常是病理状况）的方法。
• [EN] TRIAZOLOPYRIDINE COMPOUNDS USEFUL FOR THE TREATMENT OF INFLAMMATION<br/>[FR] NOUVEAUX COMPOSES DE TRIAZOLOPYRIDINE POUR LE TRAITEMENT D'INFLAMMATION
  申请人：PHARMACIA & UPJOHN CO LLC

  公开号：WO2006018727A3

  公开（公告）日：2006-07-06
• WO2006/18735
  申请人：——

  公开号：——

  公开（公告）日：——
• Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition
  作者：Kevin D. Jerome、Paul V. Rucker、Li Xing、Huey S. Shieh、John E. Baldus、Shaun R. Selness、Michael A. Letavic、John F. Braganza、Kim F. McClure

  DOI：10.1016/j.bmcl.2009.11.114

  日期：2010.1

  The structure based drug design, synthesis and structure-activity relationship of a series of C6 sulfur linked triazolopyridine based p38 inhibitors are described. The metabolic deficiencies of this series were overcome through changes in the C6 linker from sulfur to methylene, which was predicted by molecular modeling to be bioisosteric. X-ray of the ethylene linked compound 61 confirmed the predicted binding orientation of the scaffold in the p38 enzyme. (C) 2009 Elsevier Ltd. All rights reserved.