N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide | 1394002-17-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
• 英文别名: N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• CAS: 1394002-17-5
• 化学式: C₂₂H₂₄ClN₃O₆
• 分子量: 461.902
• InChiKey: ZPWXAQJRDTWPBA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid 在 吡啶 、 甲基磺酰氯 作用下， 以 水 、 乙腈 为溶剂， 生成 N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
  参考文献：
  名称：

  Anthranilic acid-based diamides derivatives incorporating aryl-isoxazoline pharmacophore as potential anticancer agents: Design, synthesis and biological evaluation

  摘要：

  A series of novel anthranilic diamides derivatives containing aryl-isoxazoline moiety were designed and synthesized as a part of our ongoing search for potential anticancer agents. Their structures were confirmed by H-1 NMR, C-13 NMR and ESI-MS analyses. The preliminary assays showed that some of the compounds displayed moderate to good antitumor activities against human lung cancer (NCI-H460), hepatocellular liver carcinoma (HepG2), gastric cancer (SGC-7901 and BGC-823) and breast epithelial adenocarcinoma (MCF-7) cell lines at mu M level, which might be developed as novel lead scaffold for potential anticancer agents. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.06.001

文献信息

• Anthranilic acid-based diamides derivatives incorporating aryl-isoxazoline pharmacophore as potential anticancer agents: Design, synthesis and biological evaluation
  作者：Liqiao Shi、Rui Hu、Yanhong Wei、Ying Liang、Ziwen Yang、Shaoyong Ke

  DOI：10.1016/j.ejmech.2012.06.001

  日期：2012.8

  A series of novel anthranilic diamides derivatives containing aryl-isoxazoline moiety were designed and synthesized as a part of our ongoing search for potential anticancer agents. Their structures were confirmed by H-1 NMR, C-13 NMR and ESI-MS analyses. The preliminary assays showed that some of the compounds displayed moderate to good antitumor activities against human lung cancer (NCI-H460), hepatocellular liver carcinoma (HepG2), gastric cancer (SGC-7901 and BGC-823) and breast epithelial adenocarcinoma (MCF-7) cell lines at mu M level, which might be developed as novel lead scaffold for potential anticancer agents. (C) 2012 Elsevier Masson SAS. All rights reserved.