4-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)thieno[2,3-d]pyrimidine | 897295-28-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)thieno[2,3-d]pyrimidine
• 英文别名: 3-{Thieno[2,3-d]pyrimidin-4-ylsulfanyl}-[1,2,4]triazolo[4,3-a]pyridine；4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
• CAS: 897295-28-2
• 化学式: C₁₂H₇N₅S₂
• 分子量: 285.353
• InChiKey: YIPSLXATRNOJHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  110
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氯噻吩[2,3-D]嘧啶 、 [1,2,4]三唑[4,3-A]吡啶-3-硫醇 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)thieno[2,3-d]pyrimidine
  参考文献：
  名称：

  Identification and In-Vitro ADME Assessment of a Series of Novel Anti-Malarial Agents Suitable for Hit-to-Lead Chemistry

  摘要：

  Triage of a set of antimalaria hit compounds, identified through high throughput screening against the Chloroquine sensitive (3D7) and resistant (Dd2) parasite Plasmodium falciparum strains identified several novel chemotypes suitable for hit-to-lead chemistry investigation. The set was further refined through investigation of their in vitro ADME properties, which identified templates with good potential to be developed further as antimalarial agents. One example was profiled in an in vivo murine Plasmodium berghei model of malaria infection.

  DOI：

  10.1021/ml300091c

文献信息

• Identification and In-Vitro ADME Assessment of a Series of Novel Anti-Malarial Agents Suitable for Hit-to-Lead Chemistry
  作者：Chris D. Edlin、Garreth Morgans、Susan Winks、Sandra Duffy、Vicky M. Avery、Sergio Wittlin、David Waterson、Jeremy Burrows、Justin Bryans

  DOI：10.1021/ml300091c

  日期：2012.7.12

  Triage of a set of antimalaria hit compounds, identified through high throughput screening against the Chloroquine sensitive (3D7) and resistant (Dd2) parasite Plasmodium falciparum strains identified several novel chemotypes suitable for hit-to-lead chemistry investigation. The set was further refined through investigation of their in vitro ADME properties, which identified templates with good potential to be developed further as antimalarial agents. One example was profiled in an in vivo murine Plasmodium berghei model of malaria infection.