| 1227059-75-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1227059-75-7
• 化学式: C₁₅H₁₆BrN₃O₄S
• 分子量: 414.28
• InChiKey: GEJFGDVSLZURHP-LBPRGKRZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.0
• 重原子数：
  24.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  132.35
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  在 氨 作用下， 生成
  参考文献：
  名称：

  Synthesis, pharmacological activity and comparative QSAR modeling of 1,5-N,N′-substituted-2-(substituted naphthalenesulphonyl) glutamamides as possible anticancer agents

  摘要：

  Based on our earlier QSAR study, a series of 1, 5-N,N'-substituted-2-(substituted naphthalenesulphonyl) glutamamides were synthesized as possible anticancer agents. Anticancer activities of these synthesized compounds were evaluated in vivo on Swiss Albino mice against Ehrlich Ascites Carcinoma (EAC) cells where inhibitions of tumor cell and tumor weight were considered as biological activity parameters. A comparative QSAR study was done with a set of descriptors and logarithm of tumor cell inhibition. The result shows the importance of topological parameters like ETSA and RTSA indices as well as electronic parameter like Wang-Ford charges of different atoms. Electrophilic attack at atom number 5 and increased number of chlorine atom may be favorable whereas presence of methoxy group at the atom number 8 in naphthalene ring may be detrimental to the activity. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.01.008