4-(3-(naphthalen-2-yl)ureido)benzenesulfonamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4-(3-(naphthalen-2-yl)ureido)benzenesulfonamide
• 英文别名: N-[2]naphthyl-N'-(4-sulfamoyl-phenyl)-urea；N-(Naphthyl-(2)-carbamoyl)-sulfanilsaeure-amid；N-[2]Naphthyl-N'-(4-sulfamoyl-phenyl)-harnstoff；1-Naphthalen-2-yl-3-(4-sulfamoylphenyl)urea
• 化学式: C₁₇H₁₅N₃O₃S
• 分子量: 341.39
• InChiKey: MRAZPSFULWPLCR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  110
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  磺胺 、 2-萘基异氰酸酯 以 乙腈 为溶剂， 反应 19.0h， 以28%的产率得到4-(3-(naphthalen-2-yl)ureido)benzenesulfonamide
  参考文献：
  名称：

  [EN] CARBONIC ANHYDRASE INHIBITORS AND USES RELATED THERETO
  [FR] INHIBITEURS D'ANHYDRASE CARBONIQUE ET LEURS UTILISATIONS

  摘要：

  在某些实施例中，本公开涉及苯基脲基苯磺酰胺衍生物的碳酸酐酶抑制剂及其相关用途。在某些实施例中，苯基脲基苯磺酰胺衍生物为式I的衍生物，其中取代基在此定义。在某些实施例中，本公开涉及包含本公开披露的化合物和药用可接受的载体的药物组合物。

  公开号：

  WO2016154524A1

文献信息

• [EN] CARBONIC ANHYDRASE INHIBITORS AND USES RELATED THERETO<br/>[FR] INHIBITEURS D'ANHYDRASE CARBONIQUE ET LEURS UTILISATIONS
  申请人：UNIV EMORY

  公开号：WO2016154524A1

  公开（公告）日：2016-09-29

  In certain embodiments, this disclosure relates to carbonic anhydrase inhibitors that are phenylureidobenzenesulfonamide derivatives and uses related thereto. In certain embodiments, the phenylureidobenzenesulfonamide derivatives are of Formula I, wherein the substituents are defined herein. In certain embodiments, the disclosure relates to pharmaceutical compositions comprising compounds disclosed herein and a pharmaceutically acceptable excipient.

  在某些实施例中，本公开涉及苯基脲基苯磺酰胺衍生物的碳酸酐酶抑制剂及其相关用途。在某些实施例中，苯基脲基苯磺酰胺衍生物为式I的衍生物，其中取代基在此定义。在某些实施例中，本公开涉及包含本公开披露的化合物和药用可接受的载体的药物组合物。
• DE750740
  申请人：——

  公开号：——

  公开（公告）日：——
• Design and Validation of FRESH, a Drug Discovery Paradigm Resting on Robust Chemical Synthesis
  作者：Qi Shi、Thomas M. Kaiser、Zackery W. Dentmon、Mariangela Ceruso、Daniela Vullo、Claudiu T. Supuran、James P. Snyder

  DOI：10.1021/acsmedchemlett.5b00062

  日期：2015.5.14

  A method capable of identifying novel synthetic targets for small molecule lead optimization has been developed. The FRESH (FRagment-based Exploitation of modular Synthesis by vHTS) approach relies on a multistep synthetic route to a target series of compounds devised by a close collaboration between synthetic and computational chemists. It combines compound library generation, quantitative structure-acitvity relationship construction, fragment processing, virtual high throughput screening and display of results within the Pipeline Pilot framework. Outcomes enumerate tailored selection of novel synthetic targets with improved potency and optimized physical properties for an emerging compound series. To validate the application of FRESH, three retrospective case studies have been performed to pinpoint reported potent analogues. One prospective case study was performed to demonstrate that FRESH is able to capture additional potent analogues.