3-mercaptopyrrole | 82357-77-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 3-mercaptopyrrole
• 英文别名: 1H-pyrrole-3-thiol
• CAS: 82357-77-5
• 化学式: C₄H₅NS
• 分子量: 99.1564
• InChiKey: LEHZBHSKVAXLCR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  16.8
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  ((R)-6-iodo-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-carbamic acid tert-butyl ester 、 3-mercaptopyrrole 在 tris-(dibenzylideneacetone)dipalladium(0) 、 N,N-二异丙基乙胺 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 四氢呋喃 为溶剂， 生成 tert-butyl (R)-((6-((1H-pyrrol-3-yl)thio)-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)carbamate
  参考文献：
  名称：

  Highly potent, non-basic 5-HT6 ligands. Site mutagenesis evidence for a second binding mode at 5-HT6 for antagonism

  摘要：

  A series of 5-HT6 ligands derived from (R)-1-(amino) methyl-6-(phenyl) sulfonyltetralin was prepared that yielded several non-basic analogs having sub-nanomolar affinity. Ligand structure-activity relationships, receptor point mutation studies, and molecular modeling of these novel ligands all combined to reveal a new alternative binding mode to 5-HT6 for antagonism. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.03.110

文献信息

• Highly potent, non-basic 5-HT6 ligands. Site mutagenesis evidence for a second binding mode at 5-HT6 for antagonism
  作者：Ralph N. Harris、Russel S. Stabler、David B. Repke、James M. Kress、Keith A. Walker、Renee S. Martin、Julie M. Brothers、Mariola Ilnicka、Simon W. Lee、Tara Mirzadegan

  DOI：10.1016/j.bmcl.2010.03.110

  日期：2010.6

  A series of 5-HT6 ligands derived from (R)-1-(amino) methyl-6-(phenyl) sulfonyltetralin was prepared that yielded several non-basic analogs having sub-nanomolar affinity. Ligand structure-activity relationships, receptor point mutation studies, and molecular modeling of these novel ligands all combined to reveal a new alternative binding mode to 5-HT6 for antagonism. (C) 2010 Published by Elsevier Ltd.