5-(5-((1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4Hpyrazol-4-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid | 292065-64-6

• 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: 5-(5-((1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4Hpyrazol-4-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid
• 英文别名: 5-(5-((1-(3-carboxyphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid；5-[5-[[1-(3-Carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
• CAS: 292065-64-6
• 化学式: C₂₃H₁₅ClN₂O₆
• 分子量: 450.835
• InChiKey: XZRBYOCWWJMJRZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-氯-5-(5-甲酰基呋喃-2-基)苯甲酸 、 3-(4,5-二氢-3-甲基-5-氧代-1H-吡唑-1-基)苯甲酸 在 sodium acetate 、 溶剂黄146 作用下， 反应 3.0h， 生成 5-(5-((1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4Hpyrazol-4-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid
  参考文献：
  名称：

  Discovery of new Gram-negative antivirulence drugs: Structure and properties of novel E. coli WaaC inhibitors

  摘要：

  Heptosyltransferases such as WaaC represent promising and attractive targets for the discovery of new Gram-negative antibacterial drugs based on antivirulence mechanisms. We report herein our approach to the identification of the first micromolar inhibitors of WaaC and the preliminary SAR generated from this family of 2-aryl-5-methyl-4-(5-aryl-furan-2-yl-methylene)-2,4-dihydro-pyrazol-3-ones identified by virtual screening. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.117

文献信息

• [EN] XPA INHIBITOR COMPOUNDS AND THEIR USE<br/>[FR] COMPOSÉS INHIBITEURS DE XPA ET LEUR UTILISATION
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2019060260A1

  公开（公告）日：2019-03-28

  The present disclosure relates to certain compounds having binding affinity for XPA, and uses thereof. Specifically, the present disclosure relates to the use of XPA inhibitors as described herein in in methods of treating cancer.

  本公开涉及具有与XPA结合亲和力的某些化合物及其用途。具体而言，本公开涉及在治疗癌症的方法中使用如此描述的XPA抑制剂。
• XPA inhibitor compounds and their use
  申请人：INDIANA UNIVERSITY RESEARCH AND TECHNOLOGY CORPORATION

  公开号：US11207296B2

  公开（公告）日：2021-12-28

  The present disclosure relates to certain compounds having binding affinity for XPA, and uses thereof. Specifically, the present disclosure relates to the use of XPA inhibitors as described herein in in methods of treating cancer.

  本公开涉及某些对 XPA 具有结合亲和力的化合物及其用途。 具体而言，本公开涉及本文所述的 XPA 抑制剂在治疗癌症方法中的用途。
• KU INHIBITORS AND THEIR USE
  申请人：Indiana University Research & Technology Corporation

  公开号：EP3463371B1

  公开（公告）日：2022-02-23
• XPA INHIBITOR COMPOUNDS AND THEIR USE
  申请人：Indiana University Research and Technology Corporation

  公开号：EP3684354A1

  公开（公告）日：2020-07-29
• Discovery of new Gram-negative antivirulence drugs: Structure and properties of novel E. coli WaaC inhibitors
  作者：F. Moreau、N. Desroy、J.M. Genevard、V. Vongsouthi、V. Gerusz、G. Le Fralliec、C. Oliveira、S. Floquet、A. Denis、S. Escaich、K. Wolf、M. Busemann、A. Aschenbrenner

  DOI：10.1016/j.bmcl.2008.05.117

  日期：2008.7

  Heptosyltransferases such as WaaC represent promising and attractive targets for the discovery of new Gram-negative antibacterial drugs based on antivirulence mechanisms. We report herein our approach to the identification of the first micromolar inhibitors of WaaC and the preliminary SAR generated from this family of 2-aryl-5-methyl-4-(5-aryl-furan-2-yl-methylene)-2,4-dihydro-pyrazol-3-ones identified by virtual screening. (c) 2008 Elsevier Ltd. All rights reserved.