9-dimethylamino-2-methyl-3-oxa-5-thia-1,6-diazafluoren-4-one | 869802-66-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并吡啶类
• 英文名称: 9-dimethylamino-2-methyl-3-oxa-5-thia-1,6-diazafluoren-4-one
• 英文别名: 9-(dimethylamino)-2-methyl-4H-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one；13-(Dimethylamino)-4-methyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• CAS: 869802-66-4
• 化学式: C₁₂H₁₁N₃O₂S
• 分子量: 261.304
• InChiKey: LEHKMTKRYLRGFQ-UHFFFAOYSA-N

物化性质

• 沸点：
  456.1±55.0 °C(predicted)
• 密度：
  1.48±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  83
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  9-dimethylamino-2-methyl-3-oxa-5-thia-1,6-diazafluoren-4-one 、 4-乙基苯胺 在 溶剂黄146 作用下， 反应 2.0h， 以49%的产率得到9-(dimethylamino)-3-(4-ethylphenyl)-2-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
  参考文献：
  名称：

  Structure−Activity Relationship of Triazafluorenone Derivatives as Potent and Selective mGluR1 Antagonists

  摘要：

  SAR (structure -activity relationship) studies of triazafluorenone derivatives as potent mGIuR1 antagonists are described. The triazafluorenone derivatives are non-amino acid derivatives and noncompetitive mGluR1 antagonists that bind at a putative allosteric recognition site located within the seven-transmembrane domain of the receptor. These triazafluorenone derivatives are potent, selective, and systemically active mGluR1 antagonists. Compound 1n, for example, was a very potent mGIuR1 antagonist IC50 = 3 nM) and demonstrated full efficacy in various in vivo animal pain models.

  DOI：

  10.1021/jm0504407
• 作为产物：
  描述：

  2-[1,3-双(二甲基氨基)-2-亚丙基]丙二腈 在 盐酸 、 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 37.83h， 生成 9-dimethylamino-2-methyl-3-oxa-5-thia-1,6-diazafluoren-4-one
  参考文献：
  名称：

  Structure−Activity Relationship of Triazafluorenone Derivatives as Potent and Selective mGluR1 Antagonists

  摘要：

  SAR (structure -activity relationship) studies of triazafluorenone derivatives as potent mGIuR1 antagonists are described. The triazafluorenone derivatives are non-amino acid derivatives and noncompetitive mGluR1 antagonists that bind at a putative allosteric recognition site located within the seven-transmembrane domain of the receptor. These triazafluorenone derivatives are potent, selective, and systemically active mGluR1 antagonists. Compound 1n, for example, was a very potent mGIuR1 antagonist IC50 = 3 nM) and demonstrated full efficacy in various in vivo animal pain models.

  DOI：

  10.1021/jm0504407

文献信息

• Antagonists of the mGlu receptor and uses thereof
  申请人：Stewart O. Andrew

  公开号：US20060189639A1

  公开（公告）日：2006-08-24

  The present invention discloses compounds of general formula (I) wherein X 1 -X 4 and R 1 -R 3 are as defined in the description. The present invention also discloses methods of treatment for pain, neurodegeneration and convulsive states in a host mammal in need thereof, and pharmaceutical compositions including those compounds.

  本发明揭示了一般式(I)的化合物，其中X1-X4和R1-R3如描述中所定义。本发明还揭示了治疗疼痛、神经退行性和惊厥状态的方法，以及包括这些化合物的制药组合物，适用于需要的哺乳动物宿主。
• WO2006/81072
  申请人：——

  公开号：——

  公开（公告）日：——