| 1620485-98-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1620485-98-4
• 化学式: C₂₉H₂₂N₆O₄S₂
• 分子量: 582.663
• InChiKey: MZRQMAIBNDXWEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.17
• 重原子数：
  41.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  145.47
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  3-(溴乙酰基)香豆素 、 2-({1-[4-(aminosulfonyl)phenyl]-3-(4-methylphenyl)-1H-pyrazol-4-yl}methylidene)-1-hydrazinecarbothioamide 在 sodium acetate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Dual evaluation of some novel 2-amino-substituted coumarinylthiazoles as anti-inflammatory–antimicrobial agents and their docking studies with COX-1/COX-2 active sites

  摘要：

  Synthesis of total eighteen 2-amino-substituted 4-coumarinylthiazoles including sixteen new compounds (3a-o and 5b) bearing the benzenesulfonamide moiety is described in the present report. All the synthesized target compounds were examined for their in vivo anti-inflammatory (AI) activity and in vitro antimicrobial activity. Results revealed that six compounds (3d, 3f, 3g, 3h, 3j and 3n) exhibited pronounced anti-inflammatory activity comparable to the standard drug indomethacin. AI results were further confirmed by the docking studies of the most active (3n) and the least active compound (3a) with COX-1 and COX-2 active sites. In addition, most of the compounds exhibited moderate antimicrobial activity against Gram-positive bacteria as well as fungal yeast, S. cervisiae. Comparison between 3 and 5 indicated that incorporation of additional substituted pyrazole nucleus into the scaffold significantly enhanced AI activity.

  DOI：

  10.3109/14756366.2013.805755

文献信息

• Dual evaluation of some novel 2-amino-substituted coumarinylthiazoles as anti-inflammatory–antimicrobial agents and their docking studies with COX-1/COX-2 active sites
  作者：Navneet Chandak、Pawan Kumar、Pawan Kaushik、Parul Varshney、Chetan Sharma、Dhirender Kaushik、Sudha Jain、Kamal R. Aneja、Pawan K. Sharma

  DOI：10.3109/14756366.2013.805755

  日期：2014.8.1

  Synthesis of total eighteen 2-amino-substituted 4-coumarinylthiazoles including sixteen new compounds (3a-o and 5b) bearing the benzenesulfonamide moiety is described in the present report. All the synthesized target compounds were examined for their in vivo anti-inflammatory (AI) activity and in vitro antimicrobial activity. Results revealed that six compounds (3d, 3f, 3g, 3h, 3j and 3n) exhibited pronounced anti-inflammatory activity comparable to the standard drug indomethacin. AI results were further confirmed by the docking studies of the most active (3n) and the least active compound (3a) with COX-1 and COX-2 active sites. In addition, most of the compounds exhibited moderate antimicrobial activity against Gram-positive bacteria as well as fungal yeast, S. cervisiae. Comparison between 3 and 5 indicated that incorporation of additional substituted pyrazole nucleus into the scaffold significantly enhanced AI activity.