S-(7-(hydroxyamino)-7-oxoheptyl)methanesulfonothioate | 1155413-98-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 磺酰类
• 英文名称: S-(7-(hydroxyamino)-7-oxoheptyl)methanesulfonothioate
• 英文别名: N-hydroxy-7-methylsulfonylsulfanylheptanamide
• CAS: 1155413-98-1
• 化学式: C₈H₁₇NO₄S₂
• 分子量: 255.359
• InChiKey: FIBDRAVGKQUGIV-UHFFFAOYSA-N

物化性质

• 密度：
  1.282±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  15
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  117
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  7-溴庚酸 在 4-甲基苯磺酸吡啶 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.03h， 生成 S-(7-(hydroxyamino)-7-oxoheptyl)methanesulfonothioate
  参考文献：
  名称：

  Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A

  摘要：

  Botulinum neurotoxins have remarkable persistence (similar to weeks to months in cells), outlasting the small-molecule inhibitors designed to target them. To address this disconnect, inhibitors bearing two pharmacophores.a zinc binding group and a Cys-reactive warhead.were designed to leverage both affinity and reactivity. A series of first-generation bifunctional inhibitors was achieved through structure-based inhibitor design. Through X-ray crystallography, engagement of both the catalytic Zn2+ and Cys165 was confirmed. A second-generation series improved on affinity by incorporating known reversible inhibitor pharmacophores; the mechanism was confirmed by exhaustive dialysis, mass spectrometry, and in vitro evaluation against the C165S mutant. Finally, a third-generation inhibitor was shown to have good cellular activity and low toxicity. In addition to our findings, an alternative method of modeling time-dependent inhibition that simplifies assay setup and allows comparison of inhibition models is discussed.

  DOI：

  10.1021/acs.jmedchem.0c01006

文献信息

• [EN] NEW ANTICANCER COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS ANTICANCERS
  申请人：SULFIDRIS S R L

  公开号：WO2009065926A2

  公开（公告）日：2009-05-28

  The present invention relates to new polysulf urated compounds containing 2 or more sulphur atoms belonging to the class of organic thiosulf onates, or dithiole-thione derivatives cyclic or linear, or trithiocarbonates for the use alone or in combination with other anticancer treatments for the treatment and/or prevention of cancer and inflammatory diseases.