4,6-Dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7),5-trien-8-one | 882291-83-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并吡啶类
• 英文名称: 4,6-Dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7),5-trien-8-one
• 英文别名: 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one
• CAS: 882291-83-0
• 化学式: C₁₀H₁₁N₃OS
• 分子量: 221.283
• InChiKey: ZWNLFVIBRHFZCW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  72.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  5-氨基-1,3-二甲基吡唑 、 alkaline earth salt of/the/ methylsulfuric acid 在 PPA 作用下， 反应 0.25h， 生成 4,6-Dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7),5-trien-8-one
  参考文献：
  名称：

  Identification of ring-fused pyrazolo pyridin-2-ones as novel poly(ADP-ribose)polymerase-1 inhibitors

  摘要：

  A novel class of PARP-1 inhibitors was identified containing a non-aromatic heterocycle or carbocycle fused to a pyrazolo pyridin-2-one. Compounds displayed low nanomolar binding activity in the PARP-1 binding assay and submicromolar activity in a cell based chemosensitization assay. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.091

文献信息

• Identification of ring-fused pyrazolo pyridin-2-ones as novel poly(ADP-ribose)polymerase-1 inhibitors
  作者：Wilna J. Moree、Phyllis Goldman、Anthony J. Demaggio、Erik Christenson、Dan Herendeen、John Eksterowicz、Edward A. Kesicki、David L. McElligott、Graham Beaton

  DOI：10.1016/j.bmcl.2008.07.091

  日期：2008.9

  A novel class of PARP-1 inhibitors was identified containing a non-aromatic heterocycle or carbocycle fused to a pyrazolo pyridin-2-one. Compounds displayed low nanomolar binding activity in the PARP-1 binding assay and submicromolar activity in a cell based chemosensitization assay. (C) 2008 Elsevier Ltd. All rights reserved.