6',6'-dimethyl-4-phenyl-2'-(prop-2-en-1-ylsulfanyl)-3,4,5',6'-tetrahydro-3'H-spiro[chromene-2,4'-pyrimidine]-7,8-diol

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 新黄酮类化合物
• 英文名称: 6',6'-dimethyl-4-phenyl-2'-(prop-2-en-1-ylsulfanyl)-3,4,5',6'-tetrahydro-3'H-spiro[chromene-2,4'-pyrimidine]-7,8-diol
• 英文别名: 6,6-dimethyl-4'-phenyl-2-prop-2-enylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7',8'-diol
• 化学式: C₂₃H₂₆N₂O₃S
• mdl: MFCD02648164
• 分子量: 410.5
• InChiKey: IFGKIGVDILAGBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  99.4
• 氢给体数：
  3
• 氢受体数：
  5

文献信息

• Multi-tiered, high through-put screen for compounds effective against bacterial biofilm compounds effective for inhibiting and eradicating bacterial biofilm
  申请人：University of Cincinnati

  公开号：US10202631B2

  公开（公告）日：2019-02-12

  A high through-put screening method for identifying agents effective for inhibiting biofilm formation and/or killing established biofilm are disclosed. The method includes three tiers, and each tier includes three specific biological process assays. The tier levels are a primary screen, a confirmation screen, and a dose-response screen, and the biological process assays include as says for total bacterial growth, bacterial metabolic activity, and biofilm formation.

  本发明公开了一种高通量筛选方法，用于确定可有效抑制生物膜形成和/或杀死已形成的生物膜的制剂。该方法包括三个层级，每个层级包括三个特定的生物过程检测。层级为初筛、确认筛和剂量反应筛，生物过程测定包括细菌生长总量、细菌代谢活性和生物膜形成。
• Multi-tiered high through-put screen for compounds effective against bacterial biofilm and compounds effective for inhibiting and eradicating bacterial biofilm
  申请人：University of Cincinnati

  公开号：US10704076B2

  公开（公告）日：2020-07-07

  A high through-put screening method for identifying agents effective for inhibiting biofilm formation and/or killing established biofilm are disclosed. The method includes three tiers, and each tier includes three specific biological process assays. The tier levels are a primary screen, a confirmation screen, and a dose-response screen, and the biological process assays include assays for total bacterial growth, bacterial metabolic activity, and biofilm formation. The series of assays may be run once or more than once at each tier. A library of compounds is subject to tier A and only compounds meeting a primary parameter advance to tier B, and only tier B compounds meeting a confirmation parameter advance to tier C, and only tier C compounds meeting a dose-response parameter are identified as putative agents effective for inhibiting and/or eradicating a biofilm, further wherein the assays are conducted for each compound subject to the respective tier. The method is effective and validated for identifying agents which inhibit and/or kill Staphylococcus epidermidis, Pseudomonas aeruginosa, and Acinetobacter baumannii biofilms. Agents identified according to the high through-put screen and validated in follow-up experiments as effective for inhibiting and/or killing bacterial biofilms are also disclosed.

  本发明公开了一种高通量筛选方法，用于确定可有效抑制生物膜形成和/或杀死已形成的生物膜的制剂。该方法包括三个层级，每个层级包括三个特定的生物过程检测。层级为初筛、确认筛和剂量反应筛，生物过程测定包括细菌总生长、细菌代谢活性和生物膜形成测定。一系列检测可在每个层级进行一次或多次。将化合物库分为 A 层，只有符合主要参数的化合物才能进入 B 层，只有符合确认参数的 B 层化合物才能进入 C 层，只有符合剂量-反应参数的 C 层化合物才能被鉴定为对抑制和/或消除生物膜有效的假定制剂。该方法对于鉴定抑制和/或杀死表皮葡萄球菌、铜绿假单胞菌和鲍曼不动杆菌生物膜的制剂是有效的，也是经过验证的。还公开了根据高通量筛选确定并在后续实验中验证可有效抑制和/或杀死细菌生物膜的制剂。
• MULTI-TIERED, HIGH THROUGH-PUT SCREEN FOR COMPOUNDS EFFECTIVE AGAINST BACTERIAL BIOFILM COMPOUNDS EFFECTIVE FOR INHIBITING AND ERADICATING BACTERIAL BIOFILM
  申请人：UNIVERSITY OF CINCINNATI

  公开号：US20160024551A1

  公开（公告）日：2016-01-28

  A high through-put screening method for identifying agents effective for inhibiting biofilm formation and/or killing established biofilm are disclosed. The method includes three tiers, and each tier includes three specific biological process assays. The tier levels are a primary screen, a confirmation screen, and a dose-response screen, and the biological process assays include as says for total bacterial growth, bacterial metabolic activity, and biofilm formation.
• MULTI-TIERED HIGH THROUGH-PUT SCREEN FOR COMPOUNDS EFFECTIVE AGAINST BACTERIAL BIOFILM AND COMPOUNDS EFFECTIVE FOR INHIBITING AND ERADICATING BACTERIAL BIOFILM
  申请人：University of Cincinnati

  公开号：US20190127776A1

  公开（公告）日：2019-05-02

  A high through-put screening method for identifying agents effective for inhibiting biofilm formation and/or killing established biofilm are disclosed. The method includes three tiers, and each tier includes three specific biological process assays. The tier levels are a primary screen, a confirmation screen, and a dose-response screen, and the biological process assays include assays for total bacterial growth, bacterial metabolic activity, and biofilm formation. The series of assays may be run once or more than once at each tier. A library of compounds is subject to tier A and only compounds meeting a primary parameter advance to tier B, and only tier B compounds meeting a confirmation parameter advance to tier C, and only tier C compounds meeting a dose-response parameter are identified as putative agents effective for inhibiting and/or eradicating a biofilm, further wherein the assays are conducted for each compound subject to the respective tier. The method is effective and validated for identifying agents which inhibit and/or kill Staphylococcus epidermidis, Pseudomonas aeruginosa , and Acinetobacter baumannii biofilms. Agents identified according to the high through-put screen and validated in follow-up experiments as effective for inhibiting and/or killing bacterial biofilms are also disclosed.
• [EN] MULTI-TIERED HIGH THROUGH-PUT SCREEN FOR COMPOUNDS EFFECTIVE AGAINST BACTERIAL BIOFILM AND COMPOUNDS EFFECTIVE FOR INHIBITING AND ERADICATING BACTERIAL BIOFILM<br/>[FR] CRIBLAGE À HAUT DÉBIT À MULTIPLES PALIERS POUR DES COMPOSÉS EFFICACES CONTRE UN BIOFILM BACTÉRIEN, ET COMPOSÉS EFFECTIVES POUR L'INHIBITION ET L'ÉRADICATION D'UN BIOFILM BACTÉRIEN
  申请人：UNIV CINCINNATI

  公开号：WO2014152895A1

  公开（公告）日：2014-09-25

  A high through-put screening method for identifying agents effective for inhibiting biofilm formation and/or killing established biofilm are disclosed. The method includes three tiers, and each tier includes three specific biological process assays. The tier levels are a primary screen, a confirmation screen, and a dose-response screen, and the biological process assays include assays for total bacterial growth, bacterial metabolic activity, and biofilm formation.