4-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)benzoic acid hydrochloride | 1326707-86-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 4-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)benzoic acid hydrochloride
• 英文别名: 2-(4-carboxybenzyl)-1,2,3,4-tetrahydroisoquinolin-1-ium chloride；4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoic acid;hydrochloride
• CAS: 1326707-86-1
• 化学式: C₁₇H₁₇NO₂*ClH
• 分子量: 303.788
• InChiKey: PGPKBKPVXQVPCT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.36
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 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-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)benzoic acid hydrochloride 在 氯化亚砜 作用下， 生成
  参考文献：
  名称：

  [EN] NRF2 SMALL MOLECULE INHIBITORS FOR CANCER THERAPY
  [FR] INHIBITEURS DE NRF2 À PETITE MOLÉCULE POUR TRAITEMENT ANTICANCÉREUX

  摘要：

  公开号：

  WO2014145642A3
• 作为产物：
  描述：

  四氢异喹啉 、 对溴甲基苯甲酸 在 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 12.0h， 以70%的产率得到4-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)benzoic acid hydrochloride
  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

• NRF2 SMALL MOLECULE INHIBITORS FOR CANCER THERAPY
  申请人：THE JOHNS HOPKINS UNIVERSITY

  公开号：US20160046616A1

  公开（公告）日：2016-02-18

  Small molecule inhibitors of Nrf2 and methods of their use are provided for treating or preventing a disease, disorder or condition associated with an Nrf2-regulated pathway. The compound can be administered as a single agent or can be administered to enhance the efficacy of a chemotherapeutic drug and/or radiation therapy.

  提供了Nrf2的小分子抑制剂及其使用方法，用于治疗或预防与Nrf2调节通路相关的疾病、疾患或病情。该化合物可以作为单一药剂使用，也可以用于增强化疗药物和/或放射治疗的疗效。