ethyl 5-(pyridin-2-yl)-4-(1H-tetrazol-5-yl)thiophene-2-carboxylate | 908849-18-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: ethyl 5-(pyridin-2-yl)-4-(1H-tetrazol-5-yl)thiophene-2-carboxylate
• 英文别名: ethyl 5-pyridin-2-yl-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate
• CAS: 908849-18-3
• 化学式: C₁₃H₁₁N₅O₂S
• 分子量: 301.329
• InChiKey: VAPKNFRTBYDMQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  122
• 氢给体数：
  1
• 氢受体数：
  7

文献信息

• Design and Synthesis of Novel Antimicrobials
  申请人：Wu Fan

  公开号：US20100076028A1

  公开（公告）日：2010-03-25

  The synthesis and activity of novel LpxA inhibitors is described, these inhibitors present antibacterial activity. The compounds were designed based on a receptor model developed using the crystal structure of LpxA and are arranged to have a favorable binding interaction at the active site of the enzyme. In particular, the compounds present the following formula (I) where V, W, X, Y and Z can be independently C, S, N or O and P1, P2 and P3 are ligands to bind to the three points of the proposed pharmacophore model. They can be chosen from a variety of groups.

  本文描述了新型LpxA抑制剂的合成和活性，这些抑制剂具有抗菌活性。这些化合物是基于使用LpxA的晶体结构开发的受体模型设计的，并且被安排在酶的活性位点具有良好的结合相互作用。特别是，这些化合物具有以下公式（I），其中V、W、X、Y和Z可以独立地是C、S、N或O，而P1、P2和P3是用于绑定到所提出的药效团模型的三个点的配体。它们可以选择自各种不同的基团。
• US8835476B2
  申请人：——

  公开号：US8835476B2

  公开（公告）日：2014-09-16
• [EN] DESIGN AND SYNTHESIS OF NOVEL ANTIMICROBIALS<br/>[FR] CONCEPTION ET SYNTHESE DE NOUVELLES SUBSTANCES ANTIMICROBIENNES
  申请人：WU FAN

  公开号：WO2006092059A1

  公开（公告）日：2006-09-08

  [EN] The synthesis and activity of novel LpxA inhibitors is described, these inhibitors present antibacterial activity. The compounds were designed based on a receptor model developed using the crystal structure of LpxA and are arranged to have a favorable binding interaction at the active site of the enzyme. In particular, the compounds present the following formula (I) where V, W, X, Y and Z can be independently C, S, N or O and Pl, P2 and P3 are ligands to bind to the three points of the proposed pharmacophore model. They can be chosen from a variety of groups.
  [FR] L'invention concerne la synthèse de nouveaux inhibiteurs de LpxA et leur activité. Ces composés sont conçus sur un modèle de récepteur développé à l'aide de la structure cristalline de LpxA, et sont agencés pour présenter une interaction de liaison favorable sur le site actif de cette enzyme.