2-(4-Formylphenyl)sulfanylbenzonitrile | 1237742-26-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-(4-Formylphenyl)sulfanylbenzonitrile
• 英文别名: 2-(4-formylphenyl)sulfanylbenzonitrile
• CAS: 1237742-26-5
• 化学式: C₁₄H₉NOS
• 分子量: 239.298
• InChiKey: TUOKSJVGLXJONQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(4-Formylphenyl)sulfanylbenzonitrile 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 生成 2-(4-hydroxymethyl-phenylsulfanyl)-benzonitrile
  参考文献：
  名称：

  Non-basic ligands for aminergic GPCRs: The discovery and development diaryl sulfones as selective, orally bioavailable 5-HT2A receptor antagonists for the treatment of sleep disorders

  摘要：

  Scaffold hopping from a non-basic series of 5-HT2A receptor antagonists developed in-house that possessed reduced activity in vivo enabled the discovery of a novel series of diaryl sulfones that gave excellent occupancy on oral dosing. Not only does this work further demonstrate that oral bioavailability of a given series can be enhanced by improving physicochemical parameters such as log P, but it corroborates the growing evidence that a protonated amine is not essential for affinity at aminergic GPCRs. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.090
• 作为产物：
  描述：

  2-腈基硫酚 、 对氟苯甲醛 以 二甲基亚砜 为溶剂， 生成 2-(4-Formylphenyl)sulfanylbenzonitrile
  参考文献：
  名称：

  Non-basic ligands for aminergic GPCRs: The discovery and development diaryl sulfones as selective, orally bioavailable 5-HT2A receptor antagonists for the treatment of sleep disorders

  摘要：

  Scaffold hopping from a non-basic series of 5-HT2A receptor antagonists developed in-house that possessed reduced activity in vivo enabled the discovery of a novel series of diaryl sulfones that gave excellent occupancy on oral dosing. Not only does this work further demonstrate that oral bioavailability of a given series can be enhanced by improving physicochemical parameters such as log P, but it corroborates the growing evidence that a protonated amine is not essential for affinity at aminergic GPCRs. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.090

文献信息

• Non-basic ligands for aminergic GPCRs: The discovery and development diaryl sulfones as selective, orally bioavailable 5-HT2A receptor antagonists for the treatment of sleep disorders
  作者：Tammy Ladduwahetty、Myra Gilligan、Alexander Humphries、Kevin J. Merchant、Rebecca Fish、George McAlister、Magnus Ivarsson、Maria Dominguez、Desmond O’Connor、Angus M. MacLeod

  DOI：10.1016/j.bmcl.2010.04.090

  日期：2010.6

  Scaffold hopping from a non-basic series of 5-HT2A receptor antagonists developed in-house that possessed reduced activity in vivo enabled the discovery of a novel series of diaryl sulfones that gave excellent occupancy on oral dosing. Not only does this work further demonstrate that oral bioavailability of a given series can be enhanced by improving physicochemical parameters such as log P, but it corroborates the growing evidence that a protonated amine is not essential for affinity at aminergic GPCRs. (C) 2010 Elsevier Ltd. All rights reserved.