[(6S,8R,8aS)-7-azido-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

• 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: [(6S,8R,8aS)-7-azido-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
• 化学式: C21H21N3O5S
• 分子量: 427.5
• InChiKey: DYIBXYBNJWMTCB-ACORUWHJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  93.6
• 氢给体数：
  0
• 氢受体数：
  8

文献信息

• Selective Inhibitors
  申请人：Tometzki B. Gerald

  公开号：US20080009418A1

  公开（公告）日：2008-01-10

  A method of identifying biologically active compounds with defined selectivity profile comprises: (c) designing a library of compounds of formula (1) to scan molecular diversity; and (d) assaying the library of compounds in at least two different biological assays.
• Method of Drug Design
  申请人：Tometzki Gerald B.

  公开号：US20090163373A1

  公开（公告）日：2009-06-25

  The invention provides a method of identifying biologically active compounds comprising: (a) designing a first library of compounds of formula (1) to scan molecular diversity wherein each compound of the library has at least two pharmacophoric groups R1 to R5 as defined below and wherein compound of the library has same number of pharmacophoric groups; (b) assaying the first library of compounds in one or more biological assay(s); and (c) designing a second library wherein each compound of the second library contains one or more additional pharmacophoric group with respect to the first library; such that the/each component of the first and second library is a compound of formula (1).
• METHOD OF DRUG DESIGN
  申请人：Alchemia Limited

  公开号：US20130172210A1

  公开（公告）日：2013-07-04

  The invention provides a method of identifying biologically active compounds comprising: (a) designing a first library of compounds of formula (1) to scan molecular diversity wherein each compound of the library has at least two pharmacophoric groups R1 to R5 as defined below and wherein compound of the library has same number of pharmacophoric groups; (b) assaying the first library of compounds in one or more biological assay(s); and (c) designing a second library wherein each compound of the second library contains one or more additional pharmacophoric group with respect to the first library; such that the/each component of the first and second library is a compound of formula (1).
• US8222381B2
  申请人：——

  公开号：US8222381B2

  公开（公告）日：2012-07-17
• US8426345B2
  申请人：——

  公开号：US8426345B2

  公开（公告）日：2013-04-23