8-({5-chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]isonicotinoyl}amino)-1-(4-fluoro-phenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide | 623585-99-9

• 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)-3,4-dimethylpiperazin-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)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• CAS: 623585-99-9
• 化学式: C₃₀H₂₉ClFN₇O₂
• 分子量: 574.057
• InChiKey: MDIQKDWHUZTIRP-QGZVFWFLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  41
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 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)-1,2-二甲基哌嗪 、 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 96.0h， 以55%的产率得到8-({5-chloro-2-[(3R)-3,4-dimethylpiperazin-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。
• [EN] HETEROCYCLOCARBOXAMIDE DERIVATIVES<br/>[FR] DERIVES D'HETEROCYCLOCARBOXAMIDE
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2004035589A1

  公开（公告）日：2004-04-29

  The invention relates to a fungicidally active compound of formula (I): where Het is a 5- or 6-membered heterocyclic ring containing one to three heteroatoms, each independently selected from oxygen, nitrogen and sulphur, provided that the ring is not 1,2,3-triazole, the ring being substituted by groups R8, R9 and R10; X is a single or double bond; Y is O, S, N(R11) or (CR12R13)(CR14R15)m(CR16R17)n; m is 0 or 1; n is 0 or 1; and R1 to R17 each, independently, have a range of values; to the preparation of these compounds, to novel intermediates used in the preparation of these compounds, to agrochemical compositions which comprise at least one of the novel compounds as active ingredient, to the preparation of the compositions mentioned and to the use of the active ingredients or compositions in agriculture or horticulture for controlling or preventing infestation of plants by phytopathogenic microorganisms, preferably fungi.

  本发明涉及一种式(I)的真菌杀菌活性化合物：其中Het是一个含有1-3个杂原子的5-或6元杂环，每个杂原子独立地选自氧、氮和硫，前提是该环不是1,2,3-三唑环，该环被R8、R9和R10基取代；X是单键或双键；Y是O、S、N(R11)或(CR12R13)(CR14R15)m(CR16R17)n；m为0或1；n为0或1；R1至R17各自独立地具有一系列值；制备这些化合物，用于制备这些化合物的新中间体，农业化学组合物，其中至少包含一种新化合物作为活性成分，制备所述组合物和在农业或园艺中使用活性成分或组合物控制或预防植物被植物病原微生物，优选真菌的侵染。
• 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
• HETEROCYCLOCARBOXAMIDE DERIVATIVES
  申请人：Syngenta Participations AG

  公开号：EP1556385A1

  公开（公告）日：2005-07-27
• 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.