5-(4-fluorophenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylic acid | 891764-80-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 5-(4-fluorophenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
• 英文别名: 5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
• CAS: 891764-80-0
• 化学式: C₁₃H₁₂FNO₂
• mdl: MFCD06810919
• 分子量: 233.242
• InChiKey: OAKQOMKKKBNYCI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  42.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  5-(4-fluorophenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylic acid 、 在 1-羟基苯并三唑 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Identification of non-peptidic cysteine reactive fragments as inhibitors of cysteine protease rhodesain

  摘要：

  Rhodesain, the major cathepsin L-like cysteine protease in the protozoan Trypanosoma brucei rhodesiense, the causative agent of African sleeping sickness, is a well-validated drug target. In this work, we used a fragment-based approach to identify inhibitors of this cysteine protease, and identified inhibitors of T. brucei. To discover inhibitors active against rhodesain and T. brucei, we screened a library of covalent fragments against rhodesain and conducted preliminary SAR studies. We envision that in vitro enzymatic assays will further expand the use of the covalent tethering method, a simple fragment-based drug discovery technique to discover covalent drug leads. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.08.074

文献信息

• TREATING PROTEIN FOLDING DISORDERS WITH SMALL MOLECULE CFTR CORRECTORS
  申请人：Schwiebert Erik M.

  公开号：US20140073632A1

  公开（公告）日：2014-03-13

  Novel CFTR corrector compounds that are effective in rescuing halide efflux in a cell are provided. Also provided are methods for treating protein folding disorders (e.g., cystic fibrosis). The methods include administering a CFTR corrector compound or pharmaceutically acceptable salt or prodrug thereof. Methods of screening for CFTR corrector compounds are also described herein. The methods of screening include contacting a cell that endogenously expresses a CFTR mutation with the compound to be screened and detecting a rescue of halide efflux from the cell.
• US9221840B2
  申请人：——

  公开号：US9221840B2

  公开（公告）日：2015-12-29
• [EN] TREATING PROTEIN FOLDING DISORDERS WITH SMALL MOLECULE CFTR CORRECTORS<br/>[FR] TRAITEMENT DES TROUBLES LIÉS AU REPLIEMENT DES PROTÉINES AVEC DES CORRECTEURS DE CFTR À PETITE MOLÉCULE
  申请人：DISCOVERYBIOMED INC

  公开号：WO2012158913A2

  公开（公告）日：2012-11-22

  Novel CFTR corrector compounds that are effective in rescuing halide efflux in a cell are provided. Also provided are methods for treating protein folding disorders (e.g., cystic fibrosis). The methods include administering a CFTR corrector compound or pharmaceutically acceptable salt or prodrug thereof. Methods of screening for CFTR corrector compounds are also described herein. The methods of screening include contacting a cell that endogenously expresses a CFTR mutation with the compound to be screened and detecting a rescue of halide efflux from the cell.