2-Amino-4-(2-hydroxy-ethylamino)-6,7-dimethoxy-10H-9-oxa-1-aza-anthracene-3-carbonitrile | 850880-52-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2-Amino-4-(2-hydroxy-ethylamino)-6,7-dimethoxy-10H-9-oxa-1-aza-anthracene-3-carbonitrile
• CAS: 850880-52-3
• 化学式: C₁₇H₁₈N₄O₄
• 分子量: 342.354
• InChiKey: NDRRXXDBGIXCTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.65
• 重原子数：
  25.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  122.65
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-Amino-4-(2-hydroxy-ethylamino)-6,7-dimethoxy-10H-9-oxa-1-aza-anthracene-3-carbonitrile 在 三溴化硼 作用下， 以 二甲基亚砜 为溶剂， 生成 2-amino-7,8-dihydroxy-4-[(2-hydroxyethyl)amino]-5H-chromeno[2,3-b]pyridine-3-carbonitrile
  参考文献：
  名称：

  Aminocyanopyridine inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)

  摘要：

  A class of inhibitors of mitogen-activated protein kinase-activated protein kinase 2 (MK-2) was discovered. These compounds have demonstrated activity against the enzyme with IC50 values as low as 130 nM and suppress the expression of TNFα in U937 cells. These represent the first small molecule inhibitors of MK-2 to be reported. © 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.067
• 作为产物：
  描述：

  2-氨基-1-丙烯基-1,1,3-三甲腈 在 sodium hydroxide 、 溶剂黄146 作用下， 以 乙醇 、 二甲基亚砜 为溶剂， 生成 2-Amino-4-(2-hydroxy-ethylamino)-6,7-dimethoxy-10H-9-oxa-1-aza-anthracene-3-carbonitrile
  参考文献：
  名称：

  Aminocyanopyridine inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)

  摘要：

  A class of inhibitors of mitogen-activated protein kinase-activated protein kinase 2 (MK-2) was discovered. These compounds have demonstrated activity against the enzyme with IC50 values as low as 130 nM and suppress the expression of TNFα in U937 cells. These represent the first small molecule inhibitors of MK-2 to be reported. © 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.067