| 1187306-73-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1187306-73-5
• 化学式: C₁₃H₁₁BrF₂N₂O₂
• 分子量: 345.143
• InChiKey: OQUGOOPAKONIIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  44.12
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  、 三丁基(甲氧基甲基)锡烷 在 bis-triphenylphosphine-palladium(II) chloride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以18%的产率得到
  参考文献：
  名称：

  Identification of MK-1925: A selective, orally active and brain-penetrable opioid receptor-like 1 (ORL1) antagonist

  摘要：

  Structure-activity relationship studies directed toward improving the metabolic stability of compound 1 resulted in the identification of 3-[5-(3,5-difluorophenyl)-3-({[(1S,3R)-3-fluorocyclopentyl]amino}methyl)-4-methyl-1H-pyrazol-1-yl]propanenitrile 39 (MK-1925) as a selective, orally available and brain-penetrable opioid receptor-like 1 (ORL1) antagonist. The compound also showed in vivo efficacy after oral dosing. Therefore, compound 39 was selected to undergo further studies as a clinical candidate. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.06.051
• 作为产物：
  描述：

  在 N-溴代丁二酰亚胺(NBS) 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Identification of MK-1925: A selective, orally active and brain-penetrable opioid receptor-like 1 (ORL1) antagonist

  摘要：

  Structure-activity relationship studies directed toward improving the metabolic stability of compound 1 resulted in the identification of 3-[5-(3,5-difluorophenyl)-3-({[(1S,3R)-3-fluorocyclopentyl]amino}methyl)-4-methyl-1H-pyrazol-1-yl]propanenitrile 39 (MK-1925) as a selective, orally available and brain-penetrable opioid receptor-like 1 (ORL1) antagonist. The compound also showed in vivo efficacy after oral dosing. Therefore, compound 39 was selected to undergo further studies as a clinical candidate. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.06.051