94F12 | 1220690-19-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 94F12
• 英文别名: 1-(2,3-dihydro-1H-inden-1-yl)-3-hydroxy-2-methylpyridine-4-thione
• CAS: 1220690-19-6
• 化学式: C₁₅H₁₅NOS
• 分子量: 257.356
• InChiKey: YJPQOAZESVWZHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  55.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-hydroxy-2-methylpyran-4(1H)-thione 、 1-氨基茚满 在 盐酸 作用下， 以 水 为溶剂， 165.0 ℃ 、1.72 MPa 条件下， 反应 0.03h， 生成 94F12
  参考文献：
  名称：

  用于靶向金属蛋白酶的螯合剂片段文库

  摘要：

  针对金属蛋白酶筛选基于多种金属结合基团的螯合剂片段文库。确定了先导命中并合成了一个扩展的选定化合物库，从而产生了针对几个金属蛋白靶标的大量高亲和力命中。研究结果清楚地表明，螯合剂可用于生成适用于针对重要金属蛋白的基于片段的先导设计 (FBLD) 的文库。

  DOI：

  10.1002/cmdc.200900516

文献信息

• COMPOSITION AND METHODS FOR THE DESIGN AND DEVELOPMENT OF METALLO-ENZYME INHIBITORS
  申请人：Pellecchia Maurizio

  公开号：US20100041653A1

  公开（公告）日：2010-02-18

  The present disclosure provides compounds having the general structure A or pharmaceutically acceptable salts thereof: R—X  (A) wherein R is an alkyl or aryl moiety comprising heterocyclic structures; and X is a metal-chelatin group selected from: This disclosure further provides a focused library of compounds for use in the discovery and design of metallo-enzyme inhibitors. This fragment-based approach provides an assembly of a library of low molecular weight compounds (MW<300 Da) containing a variety of potential metal-chelating groups. The identification of the inhibitory scaffolds among these compounds provides the initial hit fragments that may be optimized for affinity against a particular target using common medicinal chemistry, structure-based or NMR-based approaches.
• Chelator Fragment Libraries for Targeting Metalloproteinases
  作者：Arpita Agrawal、Sherida L. Johnson、Jennifer A. Jacobsen、Melissa T. Miller、Li-Hsing Chen、Maurizio Pellecchia、Seth M. Cohen

  DOI：10.1002/cmdc.200900516

  日期：2010.2.1

  A chelator fragment library based on a variety of metal binding groups was screened against a metalloproteinase. Lead hits were identified and an expanded library of select compounds was synthesized, resulting in numerous high‐affinity hits against several metalloprotein targets. The findings clearly demonstrate that chelators can be used to generate libraries suitable for fragment‐based lead design

  针对金属蛋白酶筛选基于多种金属结合基团的螯合剂片段文库。确定了先导命中并合成了一个扩展的选定化合物库，从而产生了针对几个金属蛋白靶标的大量高亲和力命中。研究结果清楚地表明，螯合剂可用于生成适用于针对重要金属蛋白的基于片段的先导设计 (FBLD) 的文库。