N-[(2-methyl-2H-tetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: N-[(2-methyl-2H-tetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide
• 英文别名: N-[(2-methyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide
• 化学式: C₈H₈N₆OS₂
• 分子量: 268.3
• InChiKey: VBCXQCGQWCFUGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  145
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• [EN] COMPOUNDS FOR THE INHIBITION OF HERPESVIRUSES<br/>[FR] COMPOSÉS DESTINÉS À INHIBER DES VIRUS DE L'HERPÈS
  申请人：UNIV LAVAL

  公开号：WO2010132992A1

  公开（公告）日：2010-11-25

  3D protein modeling and virtual screening of commercially-available compounds were performed to identify new inhibitors of the herpesvirus DNA polymerase, a key enzyme in the viral replication cycle. Two compounds (Nos 2 and 9) were particularly active against HSV-1 and HSV-2 strains and one compound (No 3) inhibited specifically cytomegalovirus (CMV) strains (overall hit rate of 25%). Some of the tested compounds inhibited wild-type viruses and strains resistant to current antiviral agents. New chemical entity derivatives of compound 2 with binding potential to the DNA polymerase retained an excellent activity against HSV-1, HSV-2 and VZV like the parental compound, as well as against strains resistant to current antiviral agents. These non-nucleosidic herpesvirus DNA polymerase inhibitors with in vitro activity against drug-resistant clinical isolates warrant further pre-clinical studies.

  进行了3D蛋白建模和虚拟筛选商业化合物，以寻找新的抑制剂，用于阻断疱疹病毒DNA聚合酶，这是病毒复制周期中的关键酶。两种化合物（编号2和9）对HSV-1和HSV-2菌株特别活跃，一种化合物（编号3）特异性地抑制巨细胞病毒（CMV）菌株（总体命中率为25%）。一些测试的化合物抑制野生型病毒和对当前抗病毒药物具有抗性的菌株。化合物2的新化学实体衍生物具有与DNA聚合酶结合潜力的优异活性，与母化合物一样，对HSV-1、HSV-2和VZV以及对当前抗病毒药物具有抗性的菌株都有良好的活性。这些非核苷糖疱疹病毒DNA聚合酶抑制剂具有对耐药临床分离株的体外活性，值得进一步进行临床前研究。
• Compounds for the Inhibition of Herpes Viruses
  申请人：Boivin Guy

  公开号：US20120157538A1

  公开（公告）日：2012-06-21

  3D protein modeling and virtual screening of commercially-available compounds were performed to identify new inhibitors of the herpesvirus DNA polymerase, a key enzyme in the viral replication cycle. Two compounds (Nos 2 and 9) were particularly active against HSV-1 and HSV-2 strains and one compound (No 3) inhibited specifically cytomegalovirus (CMV) strains (overall hit rate of 25%). Some of the tested compounds inhibited wild-type viruses and strains resistant to current antiviral agents. New chemical entity derivatives of compound 2 with binding potential to the DNA polymerase retained an excellent activity against HSV-1, HSV-2 and VZV like the parental compound, as well against strains resistant to current antiviral agents. These non-nucleosidic herpesvirus DNA polymerase inhibitors with in vitro activity against drug-resistant clinical isolates warrant further pre-clinical studies.

  进行了3D蛋白质建模和虚拟筛选商业化合物，以寻找新的抑制疱疹病毒DNA聚合酶的化合物，该酶是病毒复制周期中的关键酶。其中两种化合物（编号2和9）对HSV-1和HSV-2菌株特别活跃，一种化合物（编号3）特异性抑制巨细胞病毒（CMV）菌株（总命中率为25%）。一些测试的化合物抑制野生型病毒和对当前抗病毒药物具有抗药性的菌株。化合物2的新化学实体衍生物具有与DNA聚合酶结合的潜力，保留了对HSV-1、HSV-2和VZV的优异活性，以及对对当前抗病毒药物具有抗药性的菌株的活性。这些非核苷类疱疹病毒DNA聚合酶抑制剂在对抗耐药临床分离物的体外活性方面表现出色，值得进一步进行临床前研究。
• US8791299B2
  申请人：——

  公开号：US8791299B2

  公开（公告）日：2014-07-29