4-(2-phenylethenyl)-14-oxa-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one | 1245932-14-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 4-(2-phenylethenyl)-14-oxa-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one
• CAS: 1245932-14-2
• 化学式: C₂₁H₁₅N₃O₂
• 分子量: 341.369
• InChiKey: DBMVISJMXLUOQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  67
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-(aminooxymethyl)-8-(2-phenylethenyl)-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.5h， 生成 4-(2-phenylethenyl)-14-oxa-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16)-hexaen-12-one
  参考文献：
  名称：

  In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part I

  摘要：

  Pyrrolo[2,3-f]isoquinoline based amino acids, tetracyclic lactams and cyclic ketone analogues are described as novel MK2 inhibitors with IC(50) as low as 5 nM and good selectivity profiles against a number of related kinases including ERK, p38 alpha and JNKs. TNF alpha release was suppressed from human peripheral blood mononuclear cells (hPBMCs), and a representative compound inhibited LPS induced TNF alpha release in mice illustrating the potential of this series to provide orally active MK2 inhibitors. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.024