Ethyl 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate | 1428566-42-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Ethyl 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
• 英文别名: ethyl 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
• CAS: 1428566-42-0
• 化学式: C₂₂H₂₀N₄O₂S
• 分子量: 404.492
• InChiKey: WBWXUKLVOBDGTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  94.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,2,4-噻唑[4,3-b]吡嗪e, 6-氯-3-苯基- 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 tetramethylpiperidinylzinc chloride lithium chloride 、 sodium carbonate 、 potassium carbonate 作用下， 以 四氢呋喃 、 乙二醇二甲醚 为溶剂， 生成 Ethyl 2-[(3,7-diphenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
  参考文献：
  名称：

  Triazolopyridazine LRRK2 kinase inhibitors

  摘要：

  Leucine-rich repeat kinase 2 (LRRK2) has been implicated in the pathogenesis of Parkinson's disease (PD). Inhibition of LRRK2 kinase activity is a therapeutic approach that may lead to new treatments for PD. Herein we report the discovery of a series of [1,2,4]triazolo[4,3-b]pyridazines that are potent against both wild-type and mutant LRRK2 kinase activity in biochemical assays and show an unprecedented selectivity towards the G2019S mutant. A structural rational for the observed selectivity is proposed. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.043

文献信息

• Triazolopyridazine LRRK2 kinase inhibitors
  作者：Maurizio Franzini、Xiaocong M. Ye、Marc Adler、Danielle L. Aubele、Albert W. Garofalo、Shawn Gauby、Erich Goldbach、Gary D. Probst、Kevin P. Quinn、Pam Santiago、Hing L. Sham、Danny Tam、Anh Truong、Zhao Ren

  DOI：10.1016/j.bmcl.2013.02.043

  日期：2013.4

  Leucine-rich repeat kinase 2 (LRRK2) has been implicated in the pathogenesis of Parkinson's disease (PD). Inhibition of LRRK2 kinase activity is a therapeutic approach that may lead to new treatments for PD. Herein we report the discovery of a series of [1,2,4]triazolo[4,3-b]pyridazines that are potent against both wild-type and mutant LRRK2 kinase activity in biochemical assays and show an unprecedented selectivity towards the G2019S mutant. A structural rational for the observed selectivity is proposed. (C) 2013 Elsevier Ltd. All rights reserved.