1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperidine-4-sulfonamide | 1417615-14-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperidine-4-sulfonamide
• CAS: 1417615-14-5
• 化学式: C₁₇H₂₂ClN₃O₃S
• 分子量: 383.899
• InChiKey: HPWJOWKSDZBHEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  83.8
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-氯-2-巯基苯并噁唑 在 氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperidine-4-sulfonamide
  参考文献：
  名称：

  Novel benzoxazole inhibitors of mPGES-1

  摘要：

  A novel series of potent benzoxazole mPGES-1 inhibitors has been derived from a hit from a high throughput screen. Compound 37 displays mPGES-1 inhibition in an enzyme assay (0.018 mu M) and PGE-2 inhibition in a cell-based assay (0.034 mu M). It demonstrates 500- and 2500-fold selectivity for mPGES-1 over COX-2 and 6-keto PGF-1 alpha, respectively. In vivo PK studies in dogs demonstrate 55% oral bioavailability and an 7 h half-life. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.040

文献信息

• Novel benzoxazole inhibitors of mPGES-1
  作者：Natasha Kablaoui、Snahel Patel、Jay Shao、Douglas Demian、Keith Hoffmaster、Francioise Berlioz、Michael L. Vazquez、William M. Moore、Richard A. Nugent

  DOI：10.1016/j.bmcl.2012.10.040

  日期：2013.2

  A novel series of potent benzoxazole mPGES-1 inhibitors has been derived from a hit from a high throughput screen. Compound 37 displays mPGES-1 inhibition in an enzyme assay (0.018 mu M) and PGE-2 inhibition in a cell-based assay (0.034 mu M). It demonstrates 500- and 2500-fold selectivity for mPGES-1 over COX-2 and 6-keto PGF-1 alpha, respectively. In vivo PK studies in dogs demonstrate 55% oral bioavailability and an 7 h half-life. (c) 2012 Elsevier Ltd. All rights reserved.