4-[[4-[(5-Tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid | 1019971-25-5

• 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-[[4-[(5-Tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid
• CAS: 1019971-25-5
• 化学式: C₂₃H₂₆N₄O₄
• 分子量: 422.484
• InChiKey: DWTFCQAYKJLHIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-[[4-[(5-Tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid 、 2-苯乙胺 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以60%的产率得到5-tert-butyl-N-[1-[[4-(phenethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
  参考文献：
  名称：

  5-tert-Butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide Derivatives as Novel Potent Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase: Initiating a Quest for New Antitubercular Drugs

  摘要：

  Pantothenate synthetase (PS) is one of the potential new antimicrobial targets that may also be useful for the treatment of the nonreplicating persistent forms of Mycobacterium tuberculosis. In this Letter we present a series of 5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives as novel potent Mycobacterium tuberculosis PS inhibitors, their in silico molecular design, synthesis, and inhibitory activity.

  DOI：

  10.1021/jm701372r
• 作为产物：
  描述：

  Methyl 4-[[4-[(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以0.15 g的产率得到4-[[4-[(5-Tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid
  参考文献：
  名称：

  5-tert-Butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide Derivatives as Novel Potent Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase: Initiating a Quest for New Antitubercular Drugs

  摘要：

  Pantothenate synthetase (PS) is one of the potential new antimicrobial targets that may also be useful for the treatment of the nonreplicating persistent forms of Mycobacterium tuberculosis. In this Letter we present a series of 5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives as novel potent Mycobacterium tuberculosis PS inhibitors, their in silico molecular design, synthesis, and inhibitory activity.

  DOI：

  10.1021/jm701372r

文献信息

• 5-<i>tert</i>-Butyl-<i>N</i>-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[<i>d</i>]isoxazole-3-carboxamide Derivatives as Novel Potent Inhibitors of <i>Mycobacterium tuberculosis</i> Pantothenate Synthetase: Initiating a Quest for New Antitubercular Drugs
  作者：Subash Velaparthi、Michael Brunsteiner、Reaz Uddin、Baojie Wan、Scott G. Franzblau、Pavel A. Petukhov

  DOI：10.1021/jm701372r

  日期：2008.4.1

  Pantothenate synthetase (PS) is one of the potential new antimicrobial targets that may also be useful for the treatment of the nonreplicating persistent forms of Mycobacterium tuberculosis. In this Letter we present a series of 5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives as novel potent Mycobacterium tuberculosis PS inhibitors, their in silico molecular design, synthesis, and inhibitory activity.