3-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid | 1052597-27-9

• 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: 3-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
• CAS: 1052597-27-9
• 化学式: C₂₃H₁₆N₂O₆
• 分子量: 416.39
• InChiKey: HAAVQKMLBJZFQN-UNOMPAQXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  31
• 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：

  3-(5-甲酰基-2-呋喃基)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 3-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid 、 3-[5-[(E)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic 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] KU INHIBITORS AND THEIR USE<br/>[FR] INHIBITEURS DE KU ET LEUR UTILISATION
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2017205503A1

  公开（公告）日：2017-11-30

  The present disclosure relates to certain compounds having binding affinity for Ku, and uses thereof. Specifically, the present disclosure relates to the use of Ku inhibitors as described herein in site-specific genome engineering technologies, including but not limited to CRISPR/Cas9, Zinc finger nuclease (ZFN), Transcription activator-like effector nuclease (TALEN), and meganuclease. The present disclosure also relates to kits useful for site-specific genome engineering that include at least one compound as described herein.

  本公开涉及具有与Ku结合亲和力的某些化合物及其用途。具体而言，本公开涉及在位点特异性基因组工程技术中使用如本文所述的Ku抑制剂，包括但不限于CRISPR/Cas9、锌指核酸酶（ZFN）、转录激活因子样效应核酸酶（TALEN）和巨核核酸酶。本公开还涉及用于位点特异性基因组工程的工具包，其中包括至少一种如本文所述的化合物。
• KU INHIBITORS AND THEIR USE
  申请人：Indiana University Research and Technology Corporation

  公开号：US20200308154A1

  公开（公告）日：2020-10-01

  The present disclosure relates to certain compounds having binding affinity for Ku, and uses thereof. Specifically, the present disclosure relates to the use of Ku inhibitors as described herein in site-specific genome engineering technologies, including but not limited to CRISPR/Cas9, Zinc finger nuclease (ZFN), Transcription activator-like effector nuclease (TALEN), and meganuclease. The present disclosure also relates to kits useful for site-specific genome engineering that include at least one compound as described herein.
• 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.