1-[4-[3-(Dimethylamino)-1-phenylpropoxy]phenyl]-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]urea | 1608118-10-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[4-[3-(Dimethylamino)-1-phenylpropoxy]phenyl]-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]urea
• 英文别名: 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]urea
• CAS: 1608118-10-0
• 化学式: C₂₆H₂₈F₃N₃O₂S
• 分子量: 503.588
• InChiKey: DTCJIWRORHJYFT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  35
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  78.9
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-二甲基氨基-1-苯丙烷-1-酮 在 platinum(IV) oxide 、 sodium tetrahydroborate 、 偶氮二甲酸二异丙酯 、 氢气 、 三乙胺 、 三苯基膦 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 49.0h， 生成 1-[4-[3-(Dimethylamino)-1-phenylpropoxy]phenyl]-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]urea
  参考文献：
  名称：

  Design of novel multiple-acting ligands towards SERT and 5-HT2C receptors

  摘要：

  This Letter describes our attempts to elaborate dually acting compounds possessing serotonin re-uptake transporter inhibitor and serotonin 5-HT2C receptor antagonist properties. A novel series of 1,3-diphenylureas and N-phenylbenzamides have thus been prepared and evaluated. Based on its in vitro and in vivo activities, as well as pharmacokinetic profile, compound 16a was identified as a lead compound. The synthesis and structure-activity relationship of this series of compounds is presented herein. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.043

文献信息

• Design of novel multiple-acting ligands towards SERT and 5-HT2C receptors
  作者：Olivér Éliás、Éva Ágai-Csongor、György Domány、György Miklós Keserű、Anikó Gere、Béla Kiss、Éva Hellinger、Mónika Vastag、István Gyertyán

  DOI：10.1016/j.bmcl.2014.03.043

  日期：2014.5

  This Letter describes our attempts to elaborate dually acting compounds possessing serotonin re-uptake transporter inhibitor and serotonin 5-HT2C receptor antagonist properties. A novel series of 1,3-diphenylureas and N-phenylbenzamides have thus been prepared and evaluated. Based on its in vitro and in vivo activities, as well as pharmacokinetic profile, compound 16a was identified as a lead compound. The synthesis and structure-activity relationship of this series of compounds is presented herein. (C) 2014 Elsevier Ltd. All rights reserved.