4-bromo-N-(3,4,5-trichlorophenyl)butyramide | 923025-05-2

• 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: 4-bromo-N-(3,4,5-trichlorophenyl)butyramide
• 英文别名: 4-Bromo-N-(3,4,5-trichlorophenyl)butanamide；4-bromo-N-(3,4,5-trichlorophenyl)butanamide
• CAS: 923025-05-2
• 化学式: C₁₀H₉BrCl₃NO
• 分子量: 345.451
• InChiKey: RMPFJXGCGMKMPJ-UHFFFAOYSA-N

物化性质

• 沸点：
  461.4±45.0 °C(Predicted)
• 密度：
  1.688±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-bromo-N-(3,4,5-trichlorophenyl)butyramide 、 1-(4-氯苄基)哌嗪 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3,4,5-trichlorophenyl)butanamide
  参考文献：
  名称：

  Lead discovery and optimization of T-type calcium channel blockers

  摘要：

  dA series of compounds were designed as T-type calcium channel blocker containing 6 or 5 pharmacophore features from structure-based virtual screening. To optimize the suggested structure, over 130 derivatives were synthesized and their inhibitory activities on T-type calcium channel were assayed using in vitro screening system with alpha 1(G) and alpha 1(H) clones. For the compounds with higher activities in FDSS assay system, the efficacy was measured by patch-clamp method. Among the library with 5 features, alkaneamide derivatives (7b, 9j, 11b, 11g, 11h) with 4-arylsubstituted piperazine showed better IC50 values than Mibefradil. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.11.004
• 作为产物：
  描述：

  4-溴丁酰氯 、 3,4,5-三氯苯胺 以 苯 为溶剂， 以67.1%的产率得到4-bromo-N-(3,4,5-trichlorophenyl)butyramide
  参考文献：
  名称：

  Lead discovery and optimization of T-type calcium channel blockers

  摘要：

  dA series of compounds were designed as T-type calcium channel blocker containing 6 or 5 pharmacophore features from structure-based virtual screening. To optimize the suggested structure, over 130 derivatives were synthesized and their inhibitory activities on T-type calcium channel were assayed using in vitro screening system with alpha 1(G) and alpha 1(H) clones. For the compounds with higher activities in FDSS assay system, the efficacy was measured by patch-clamp method. Among the library with 5 features, alkaneamide derivatives (7b, 9j, 11b, 11g, 11h) with 4-arylsubstituted piperazine showed better IC50 values than Mibefradil. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.11.004

文献信息

• Lead discovery and optimization of T-type calcium channel blockers
  作者：Jung Hwan Park、Jin Kyu Choi、Eunjung Lee、Jae Kyun Lee、Hyewhon Rhim、Seon Hee Seo、Yoonjee Kim、Munikumar Reddy Doddareddy、Ae Nim Pae、Jahyo Kang

  DOI：10.1016/j.bmc.2006.11.004

  日期：2007.2.1

  dA series of compounds were designed as T-type calcium channel blocker containing 6 or 5 pharmacophore features from structure-based virtual screening. To optimize the suggested structure, over 130 derivatives were synthesized and their inhibitory activities on T-type calcium channel were assayed using in vitro screening system with alpha 1(G) and alpha 1(H) clones. For the compounds with higher activities in FDSS assay system, the efficacy was measured by patch-clamp method. Among the library with 5 features, alkaneamide derivatives (7b, 9j, 11b, 11g, 11h) with 4-arylsubstituted piperazine showed better IC50 values than Mibefradil. (c) 2006 Elsevier Ltd. All rights reserved.