4-(piperidin-1-ylmethyl)benzoic acid hydrochloride | 106261-47-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 4-(piperidin-1-ylmethyl)benzoic acid hydrochloride
• 英文别名: 4-piperidinomethylbenzoic acid hydrochloride；4-(1-Piperidinylmethyl)-benzoic acid；4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
• CAS: 106261-47-6
• 化学式: C₁₃H₁₇NO₂*ClH
• mdl: MFCD09759039
• 分子量: 255.744
• InChiKey: CEKMTFUZGYEPQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.31
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(piperidin-1-ylmethyl)benzoic acid hydrochloride 、 对乙氧基苯胺 在 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 12.0h， 生成 N-(4-ethoxyphenyl)-4-(piperdin-1-ylmethyl)benzamide
  参考文献：
  名称：

  Identification of Inhibitors of NOD1-Induced Nuclear Factor-κB Activation

  摘要：

  NOD1 (nucleotide-binding oligomerization domain 1) protein is a member of the NLR (NACHT and leucine rich repeat domain containing proteins) protein family, which plays a key role in innate immunity as a sensor of specific microbial components derived from bacterial peptidoglycans and induction of inflammatory responses. Mutations in NOD proteins have been associated with various inflammatory diseases that affect NF-kappa B (nuclear factor kappa B) activity, a major signaling pathway involved in apoptosis, inflammation, and immune response. A luciferase-based reporter gene assay was utilized in a high-throughput screening program conducted under the NIH-sponsored Molecular Libraries Probe Production Center Network program to identify the active scaffolds. Herein, we report the chemical synthesis, structure-activity relationship studies, downstream counterscreens, secondary assay data, and pharmacological profiling of the 2-aminobenzimidazole lead (compound 1c, ML130) as a potent and selective inhibitor of NOD 1-induced NF-kappa B activation.

  DOI：

  10.1021/ml200158b

文献信息

• Benzothiazine dioxide derivatives
  申请人：PFIZER INC.

  公开号：EP0208404B1

  公开（公告）日：1990-08-29
• US4623486A
  申请人：——

  公开号：US4623486A

  公开（公告）日：1986-11-18
• US6469002B1
  申请人：——

  公开号：US6469002B1

  公开（公告）日：2002-10-22
• [EN] IMIDAZOLIDINE COMPOUNDS AND THEIR USE AS CXCR3 ANTAGONISTS<br/>[FR] COMPOSES D'IMIDAZOLIDINE ET LEUR UTILISATION COMME ANTAGONISTES DE CXCR3
  申请人：MILLENNIUM PHARM INC

  公开号：WO2002085861A1

  公开（公告）日：2002-10-31

  Disclosed are novel compounds and a method of treating inflammatory diseases. The method comprises administering to an individual in need an effective amount of an imidazolidine compound represented by Structural Formula (1): and physiologically of pharmaceutically acceptable salts thereof.