1-[(3,4-Dimethoxybenzoyl)amino]-3-(4-methylphenyl)thiourea | 122772-03-6

• 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: 1-[(3,4-Dimethoxybenzoyl)amino]-3-(4-methylphenyl)thiourea
• CAS: 122772-03-6
• 化学式: C₁₇H₁₉N₃O₃S
• 分子量: 345.422
• InChiKey: QIIKCIQVZVJKEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  104
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-[(3,4-Dimethoxybenzoyl)amino]-3-(4-methylphenyl)thiourea 在 sodium hydroxide 、 盐酸 作用下， 以 水 为溶剂， 生成 4-(4'-Methylphenyl)-5-(3',4'-dimethoxyphenyl)-4H-1,2,4-triazole-3-thione
  参考文献：
  名称：

  Identification of Novel Urease Inhibitors by High-Throughput Virtual and in Vitro Screening

  摘要：

  Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.

  DOI：

  10.1021/ml100068u
• 作为产物：
  描述：

  3,4-二甲氧基苯酰肼 、 对甲苯异硫氰酸酯 以 乙醇 为溶剂， 以75%的产率得到1-[(3,4-Dimethoxybenzoyl)amino]-3-(4-methylphenyl)thiourea
  参考文献：
  名称：

  Pathak; Devani; Shishoo, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1989, vol. 28, # 1, p. 83 - 86

  摘要：

  DOI：

文献信息

• Pathak; Devani; Shishoo, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1989, vol. 28, # 1, p. 83 - 86
  作者：Pathak、Devani、Shishoo、Shah

  DOI：——

  日期：——
• PATHAK, U. S.;DEVANI, M. B.;SHISHOO, C. J.;SHAH, S., INDIAN J. CHEM. B, 28,(1989) N, C. 83-86
  作者：PATHAK, U. S.、DEVANI, M. B.、SHISHOO, C. J.、SHAH, S.

  DOI：——

  日期：——
• Identification of Novel Urease Inhibitors by High-Throughput Virtual and in Vitro Screening
  作者：Obaid-ur-Rahman Abid、Tariq Mahmood Babar、Farukh Iftakhar Ali、Shahzad Ahmed、Abdul Wadood、Nasim Hasan Rama、Reaz Uddin、Zaheer-ul-Haq、Ajmal Khan、M. Iqbal Choudhary

  DOI：10.1021/ml100068u

  日期：2010.7.8

  Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.