3-[3'-(4''-pyridyl)-5'-mercapto-4-(H)-1',2',4'-triazol-4'-yl]-imino-isatin | 262438-77-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-[3'-(4''-pyridyl)-5'-mercapto-4-(H)-1',2',4'-triazol-4'-yl]-imino-isatin
• 英文别名: (3E)-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
• CAS: 262438-77-7
• 化学式: C₁₅H₁₀N₆OS
• 分子量: 322.35
• InChiKey: ZFOLTRJRXRNCPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  吗啉 、 聚合甲醛 、 3-[3'-(4''-pyridyl)-5'-mercapto-4-(H)-1',2',4'-triazol-4'-yl]-imino-isatin 以 四氢呋喃 为溶剂， 以92.86%的产率得到1-(morpholinomethyl)-3-[3'-(4''-pyridyl)-5'-mercapto-4'-(H)-1',2',4'-triazol-4'-yl]imino-isatin
  参考文献：
  名称：

  Pandeya, Surendra N.; Sriram, Dharmarajan; Nath, Gopal, Arzneimittel-Forschung/Drug Research, 2000, vol. 50, # 1, p. 55 - 59

  摘要：

  DOI：
• 作为产物：
  描述：

  potassium 4-pyridinyldithiocarbazate 在 溶剂黄146 、 肼 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 18.0h， 生成 3-[3'-(4''-pyridyl)-5'-mercapto-4-(H)-1',2',4'-triazol-4'-yl]-imino-isatin
  参考文献：
  名称：

  Pandeya, Surendra N.; Sriram, Dharmarajan; Nath, Gopal, Arzneimittel-Forschung/Drug Research, 2000, vol. 50, # 1, p. 55 - 59

  摘要：

  DOI：

文献信息

• Synthesis, molecular docking, and biological evaluation of novel 1,2,4‐triazole‐isatin derivatives as potential <i>Mycobacterium tuberculosis</i> shikimate kinase inhibitors
  作者：Vedika G. Dadlani、Heta Chhabhaiya、Rakesh R. Somani、Pushpendra K. Tripathi

  DOI：10.1111/cbdd.14060

  日期：2022.8

  AbstractThe issue of emerging resistance to antitubercular drugs has created a formidable barrier in the effective prevention and cure of tuberculosis globally. In an effort to search for new antimycobacterial agents, possibly comprising new pharmacophore, novel triazole‐isatin derivatives were designed as Mycobacterium tuberculosis shikimate kinase inhibitors and synthesized by microwave‐assisted method. The synthesized molecules were evaluated for their antimycobacterial activity by MABA assay against M. tuberculosis H37Rv. The molecule 5h demonstrated MIC of 0.8 μg/ml and good safety profile with higher selectivity index with HEK293 cell line. The antimycobacterial activity was further substantiated with molecular docking studies. The triazole‐isatin derivatives showed significant binding interactions with amino acid residues in the active site of the enzyme. These studies revealed that molecule 5h could act as a potential lead molecule for further studies to find new target‐directed molecules.
• Pandeya, Surendra N.; Sriram, Dharmarajan; Nath, Gopal, Arzneimittel-Forschung/Drug Research, 2000, vol. 50, # 1, p. 55 - 59
  作者：Pandeya, Surendra N.、Sriram, Dharmarajan、Nath, Gopal、De Clercq, Erik

  DOI：——

  日期：——