4-Amino-1-methoxycarbonylmethyl-2-methyl-quinolinium; bromide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-Amino-1-methoxycarbonylmethyl-2-methyl-quinolinium; bromide
• 英文别名: Methyl 2-(4-imino-2-methylquinolin-1-yl)acetate;hydrobromide
• 化学式: Br*C₁₃H₁₅N₂O₂
• 分子量: 311.178
• InChiKey: FJHWCDMMDHBYRQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.81
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  56.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-Amino-1-methoxycarbonylmethyl-2-methyl-quinolinium; bromide 在 一水合肼 作用下， 以 甲醇 为溶剂， 以43%的产率得到4-Amino-1-hydrazinocarbonylmethyl-2-methyl-quinolinium; bromide
  参考文献：
  名称：

  Generation of Bis-Cationic Heterocyclic Inhibitors of Bacillus subtilis HPr Kinase/Phosphatase from a Ditopic Dynamic Combinatorial Library

  摘要：

  Ditopic dynamic combinatorial. libraries were generated and screened toward inhibition of the bifunctional enzyme HPr kinase/phosphatase from Bacillus subtilis. The libraries were composed of all possible combinations resulting from the dynamic interconversion of 16 hydrazides and five monoaldehyde or dialdehyde building blocks, resulting in libraries containing up to 440 different constituents. Of all possible acyl hydrazones formed, active compounds containing two terminal cationic heterocyclic recognition groups separated by a spacer of appropriate structure could be rapidly identified using a dynamic deconvolution procedure. Thus, parallel testing of sublibraries where one specific component was excluded basically revealed all the essential components. A potent ditopic inhibitor, based on 2-amino-benzimidazole, was identified from the process.

  DOI：

  10.1021/jm030917j
• 作为产物：
  描述：

  4-氨基喹哪啶 、 溴乙酸甲酯 以 丁酮 为溶剂， 反应 24.0h， 以19%的产率得到4-Amino-1-methoxycarbonylmethyl-2-methyl-quinolinium; bromide
  参考文献：
  名称：

  Generation of Bis-Cationic Heterocyclic Inhibitors of Bacillus subtilis HPr Kinase/Phosphatase from a Ditopic Dynamic Combinatorial Library

  摘要：

  Ditopic dynamic combinatorial. libraries were generated and screened toward inhibition of the bifunctional enzyme HPr kinase/phosphatase from Bacillus subtilis. The libraries were composed of all possible combinations resulting from the dynamic interconversion of 16 hydrazides and five monoaldehyde or dialdehyde building blocks, resulting in libraries containing up to 440 different constituents. Of all possible acyl hydrazones formed, active compounds containing two terminal cationic heterocyclic recognition groups separated by a spacer of appropriate structure could be rapidly identified using a dynamic deconvolution procedure. Thus, parallel testing of sublibraries where one specific component was excluded basically revealed all the essential components. A potent ditopic inhibitor, based on 2-amino-benzimidazole, was identified from the process.

  DOI：

  10.1021/jm030917j

文献信息

• Generation of Bis-Cationic Heterocyclic Inhibitors of <i>Bacillus s</i><i>ubtilis</i> HPr Kinase/Phosphatase from a Ditopic Dynamic Combinatorial Library
  作者：Taridaporn Bunyapaiboonsri、Helena Ramström、Olof Ramström、Jacques Haiech、Jean-Marie Lehn

  DOI：10.1021/jm030917j

  日期：2003.12.1

  Ditopic dynamic combinatorial. libraries were generated and screened toward inhibition of the bifunctional enzyme HPr kinase/phosphatase from Bacillus subtilis. The libraries were composed of all possible combinations resulting from the dynamic interconversion of 16 hydrazides and five monoaldehyde or dialdehyde building blocks, resulting in libraries containing up to 440 different constituents. Of all possible acyl hydrazones formed, active compounds containing two terminal cationic heterocyclic recognition groups separated by a spacer of appropriate structure could be rapidly identified using a dynamic deconvolution procedure. Thus, parallel testing of sublibraries where one specific component was excluded basically revealed all the essential components. A potent ditopic inhibitor, based on 2-amino-benzimidazole, was identified from the process.