AQ-390/10779040 | 441745-43-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: AQ-390/10779040
• 英文别名: N-(4-butylphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide；N-(4-butylphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
• CAS: 441745-43-3
• 化学式: C₂₁H₂₀N₂O₃S
• 分子量: 380.467
• InChiKey: JPWASJCSEDYSDE-UHFFFAOYSA-N

物化性质

• 密度：
  1.347±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  83.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-正丁基苯胺 、 2-氧代-1,2-二氢苯并[cd]吲哚-6-磺酰氯 生成 AQ-390/10779040
  参考文献：
  名称：

  Identification and Characterization of Novel Inhibitors of mPTPB, an Essential Virulent Phosphatase from Mycobacterium tuberculosis

  摘要：

  Mycobacterium protein tyrosine phosphatase B (mPTPB) is an essential virulence factor required for Mycobacterium tuberculosis (Mtb) survival in host macrophages. Consequently mPTPB represents an exciting new with a completely novel mechanism of action. We screened a library of 7500 compounds against mPTPB and identified several 2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfon-amide and piperazinyl-thiophenyl-ethyl-oxalamide derivatives as two distinct classes of mPTPB inhibitors. We showed that both classes of inhibitors are capable of blocking the mPTPB-mediated ERK1/2 inactivation. We further demonstrated that both classes of mPTPB inhibitors are effective in inhibiting the growth of Mtb in macrophages. Thus, improvement of the lead compounds may produce a novel class of anti-TB agents.

  DOI：

  10.1021/ml1001135

文献信息

• Identification and Characterization of Novel Inhibitors of mPTPB, an Essential Virulent Phosphatase from <i>Mycobacterium tuberculosis</i>
  作者：Lan Chen、Bo Zhou、Sheng Zhang、Li Wu、Yuehong Wang、Scott G. Franzblau、Zhong-Yin Zhang

  DOI：10.1021/ml1001135

  日期：2010.10.14

  Mycobacterium protein tyrosine phosphatase B (mPTPB) is an essential virulence factor required for Mycobacterium tuberculosis (Mtb) survival in host macrophages. Consequently mPTPB represents an exciting new with a completely novel mechanism of action. We screened a library of 7500 compounds against mPTPB and identified several 2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfon-amide and piperazinyl-thiophenyl-ethyl-oxalamide derivatives as two distinct classes of mPTPB inhibitors. We showed that both classes of inhibitors are capable of blocking the mPTPB-mediated ERK1/2 inactivation. We further demonstrated that both classes of mPTPB inhibitors are effective in inhibiting the growth of Mtb in macrophages. Thus, improvement of the lead compounds may produce a novel class of anti-TB agents.