1-(1,3-benzodioxol-5-yl)-8-({[2-(4-methylpiperazin-1-yl)pyridin-3-yl]carbonyl}-amino)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide | 1204587-87-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-(1,3-benzodioxol-5-yl)-8-({[2-(4-methylpiperazin-1-yl)pyridin-3-yl]carbonyl}-amino)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
• 英文别名: 1-(1,3-Benzodioxol-5-yl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
• CAS: 1204587-87-0
• 化学式: C₃₀H₂₉N₇O₄
• 分子量: 551.605
• InChiKey: OEPDBYUBFMZPNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  41
• 可旋转键数：
  5
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N-甲基哌嗪 、 1-(benzo[d][1,3]dioxol-5-yl)-8-(2-chloronicotinamido)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide 以 乙醇 为溶剂， 反应 48.0h， 以65%的产率得到1-(1,3-benzodioxol-5-yl)-8-({[2-(4-methylpiperazin-1-yl)pyridin-3-yl]carbonyl}-amino)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
  参考文献：
  名称：

  Aminopyridinecarboxamide-based inhibitors: Structure–activity relationship

  摘要：

  Series of aminopyridinecarboxamide-based inhibitors were synthesized and tested against human recombinant IKK-2 and in IL-1 beta stimulated synovial. broblasts. The 2-amino-5-chloropyridine-4-carboxamides were identified as the most potent inhibitors with improved cellular activity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.10.040

文献信息

• Aminopyridinecarboxamide-based inhibitors: Structure–activity relationship
  作者：Dominique F. Bonafoux、Sheri L. Bonar、Michael Clare、Ann M. Donnelly、Jeanette L. Glaenzer、Julia A. Guzova、He Huang、Nandidni N. Kishore、Francis J. Koszyk、Patrick J. Lennon、Adam Libby、Sumathy Mathialagan、David S. Oburn、Sharon A Rouw、Cynthia D. Sommers、Catherine S. Tripp、Lori J. Vanella、Richard Weier、Serge G. Wolfson、Horng-Chih Huang

  DOI：10.1016/j.bmc.2009.10.040

  日期：2010.1

  Series of aminopyridinecarboxamide-based inhibitors were synthesized and tested against human recombinant IKK-2 and in IL-1 beta stimulated synovial. broblasts. The 2-amino-5-chloropyridine-4-carboxamides were identified as the most potent inhibitors with improved cellular activity. (C) 2009 Elsevier Ltd. All rights reserved.