8-({5-chloro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-isonicotinoyl}amino)-1-(4-fluoro-phenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide | 623585-96-6

• 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: 8-({5-chloro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-isonicotinoyl}amino)-1-(4-fluoro-phenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
• 英文别名: 8-[[5-chloro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• CAS: 623585-96-6
• 化学式: C₃₁H₃₁ClFN₇O₂
• 分子量: 588.084
• InChiKey: IBWXGSQQEHOLIJ-HDICACEKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  42
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (2R,6S)-1,2,6-三甲基哌嗪 、 8-[(2,5-dichloroisonicotinoyl)amino]-1-(4-fluoro-phenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide 以 乙醇 为溶剂， 反应 120.0h， 以77%的产率得到8-({5-chloro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-isonicotinoyl}amino)-1-(4-fluoro-phenyl)-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

• [EN] SUBSTITUTED PYRAZOLYL COMPOUNDS FOR THE TREATMENT OF INFLAMMATION<br/>[FR] COMPOSES SUBSTITUES DE PYRAZOLYL UTILISES DANS LE TRAITEMENT DES INFLAMMATIONS
  申请人：PHARMACIA CORP

  公开号：WO2003095430A1

  公开（公告）日：2003-11-20

  The present invention relates to substituted pyrazolyl derivatives of Formula III, compositions comprising such, intermediates, methods of making substituted pyrazolyl derivatives, and methods for treating cancer, inflammation, and inflammation-associated disorders, such as arthritis.

  本发明涉及公式III的取代吡唑衍生物，包括这种衍生物的组合物、中间体、制备取代吡唑衍生物的方法，以及用于治疗癌症、炎症和与炎症相关的疾病，如关节炎的方法。
• SUBSTITUTED PYRAZOLYL COMPOUNDS FOR THE TREATMENT OF INFLAMMATION
  申请人：Pharmacia Corporation

  公开号：EP1501805A1

  公开（公告）日：2005-02-02
• 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.