1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine | 1384516-14-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
• CAS: 1384516-14-6
• 化学式: C₂₃H₁₉ClN₂O₂S
• 分子量: 422.935
• InChiKey: SPMJBMQFKPZXIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  77.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  5-硝基噻吩-2-甲醛 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 1-(4-chlorophenyl)-N-(naphthalen-2-ylmethyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
  参考文献：
  名称：

  Small molecule tertiary amines as agonists of the nuclear hormone receptor Rev-erbα

  摘要：

  The structure-activity relationship study of a small molecule Rev-erb alpha agonist is reported. The potency and efficacy of the agonists in a cell-based assay were optimized as compared to the initial lead. Modest mouse pharmacokinetics coupled with an improved in vitro profile make 12e a suitable in vivo probe to interrogate the functions of Rev-erba in animal models of disease (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.126

文献信息

• Small molecule tertiary amines as agonists of the nuclear hormone receptor Rev-erbα
  作者：Youseung Shin、Romain Noel、Subhashis Banerjee、Douglas Kojetin、Xinyi Song、Yuanjun He、Li Lin、Michael D. Cameron、Thomas P. Burris、Theodore M. Kamenecka

  DOI：10.1016/j.bmcl.2012.04.126

  日期：2012.7

  The structure-activity relationship study of a small molecule Rev-erb alpha agonist is reported. The potency and efficacy of the agonists in a cell-based assay were optimized as compared to the initial lead. Modest mouse pharmacokinetics coupled with an improved in vitro profile make 12e a suitable in vivo probe to interrogate the functions of Rev-erba in animal models of disease (C) 2012 Elsevier Ltd. All rights reserved.