Methyl 2-O-ethyl-4,6-O-(4'-methoxy)phenylmethylene-α-D-mannohexopyranoside | 168275-68-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡喃二恶英
• 英文名称: Methyl 2-O-ethyl-4,6-O-(4'-methoxy)phenylmethylene-α-D-mannohexopyranoside
• 英文别名: (4aR,6S,7S,8S,8aS)-7-ethoxy-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• CAS: 168275-68-1
• 化学式: C₁₇H₂₄O₇
• 分子量: 340.373
• InChiKey: FJBUTBPGMVHOSS-VZSUBVHGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  75.6
• 氢给体数：
  1
• 氢受体数：
  7

文献信息

• Treatment or prophylaxis of diseases caused by pilus-forming bacteria
  申请人：——

  公开号：US20030198992A1

  公开（公告）日：2003-10-23

  Novel methods for the treatment and/or prophylaxis of diseases caused by tissue-adhering bacteria are disclosed. By interacting with periplasmic molecular chaperones it is achieved that the assembly of pili is prevented or inhibited and thereby the infectivity of the bacteria is diminished. Also disclosed are methods for screening for drugs as well as methods for the de novo design of such drugs, methods which rely on novel computer drug modelling methods involving an approximative calculation of binding free energy between macromolecules. Finally, novel pyranosides which are believed to be capable of interacting with periplasmic molecular chaperones are also disclosed.

  本发明揭示了治疗和/或预防由组织粘附细菌引起的疾病的新方法。通过与周质分子伴侣相互作用，防止或抑制鞭毛的组装，从而减少细菌的感染性。此外，还揭示了筛选药物的方法以及设计这种药物的新方法，这些方法依赖于涉及大分子之间结合自由能的近似计算的新型计算机药物建模方法。最后，还揭示了新型吡喃糖苷，据信能够与周质分子伴侣相互作用。
• COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT AND PROPHYLAXIS OF BACTERIAL INFECTIONS
  申请人：WASHINGTON UNIVERSITY

  公开号：EP0730601B1

  公开（公告）日：2004-07-14
• US6001823A
  申请人：——

  公开号：US6001823A

  公开（公告）日：1999-12-14
• US6153396A
  申请人：——

  公开号：US6153396A

  公开（公告）日：2000-11-28
• US6420127B1
  申请人：——

  公开号：US6420127B1

  公开（公告）日：2002-07-16