4-(3-thioxo-3H-1,2-dithiol-5-yl)phenyl pivalate | 1258508-91-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: 4-(3-thioxo-3H-1,2-dithiol-5-yl)phenyl pivalate
• 英文别名: [4-(5-Sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylpropanoate
• CAS: 1258508-91-6
• 化学式: C₁₄H₁₄O₂S₃
• 分子量: 310.462
• InChiKey: DTJGQBZPCKUNCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  109
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  胆维他 在 4-二甲氨基吡啶 、 吡啶盐酸盐 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 4-(3-thioxo-3H-1,2-dithiol-5-yl)phenyl pivalate
  参考文献：
  名称：

  Synthesis and biological evaluation of lipid-soluble prodrugs of anethole dithiolthione

  摘要：

  16 ADT carboxylate esters were prepared by means of esterification and these compounds were expected to increase the bioavailability of 4-hydroxyanehole trithione. In vivo studies showed that ADT concentration of 3a in plasma was much higher than that of ATT during 120 min. Compound 3a could reach blood peak values of ADT at 660.6 ng/mL which was about 14 times of that by ATT. Additionally, the acute toxicity assay indicated high safety of compound 3a that the maximum tolerated dose was no less than 3.25 g/kg. (C) 2010 Yong Wu. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2010.07.014

文献信息

• Design, Synthesis and Biological Evaluation of Lipophilic Analogs of Anethol Trithione
  作者：Xiao-Cen Li、Wei Fan、Li Hai、Shan Qian、Qui-Qi Xiao、Mei Guan

  DOI：10.2174/1570180811007010747

  日期：2010.12.1

  16 ADT carboxylate esters were prepared and tested for their chemical characteristics, stability, bioavailability, potency and toxicity. Considering the good bioavailability, 3a was selected for the pharmacology test, and the result showed that the potency of 3a was remarkably higher than that of ATT. Additionally, 3a was also chosen for the acute toxicity test. The result indicated that the prodrug 3a was more safer than ATT. The study suggested the feasibility to improve the bioavailability of ATT by using prodrug strategy.

  制备并测试了16种ADT羧酸酯，对其化学特性、稳定性、生物利用度、效力及毒性进行了研究。鉴于良好的生物利用度，选择了3a进行药理学测试，结果显示3a的效力显著高于ATT。同时，3a也被选中进行急性毒性测试。结果表明，前药3a相较于ATT具有更高的安全性。研究表明，通过前药策略提高ATT的生物利用度是可行的。
• NSAIDs DERIVATIVES AND USES THEREOF
  申请人：THE RESEARCH FOUNDATION OF THE CITY UNIVERSITY OF NEW YORK

  公开号：US20150376162A1

  公开（公告）日：2015-12-31

  The present invention discloses novel compounds derived from NSAIDs and pharmaceutically acceptable salts thereof. Other aspects of the invention relate to use of the NSAID derivatives in treating inflammatory diseases and pharmaceutical compositions thereof.

  本发明揭示了从非甾体抗炎药（NSAIDs）衍生出的新化合物及其药学上可接受的盐。本发明的其他方面涉及使用NSAID衍生物治疗炎症性疾病以及其制药组合物。
• NSAIDs derivatives and uses thereof
  申请人：Research Foundation of The City University of New York

  公开号：US10023555B2

  公开（公告）日：2018-07-17

  The present invention discloses novel compounds derived from NSAIDs and pharmaceutically acceptable salts thereof. Other aspects of the invention relate to use of the NSAID derivatives in treating inflammatory diseases and pharmaceutical compositions thereof.

  本发明公开了源自非甾体抗炎药的新型化合物及其药学上可接受的盐类。本发明的其他方面涉及非甾体抗炎药衍生物在治疗炎症性疾病中的用途及其药物组合物。