| 626219-27-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 626219-27-0
• 化学式: C₂₁H₂₄ClN₃O₂
• 分子量: 385.893
• InChiKey: JBKYBJCZNWEMSO-LJQANCHMSA-N

物化性质

• 沸点：
  593.1±50.0 °C(Predicted)
• 密度：
  1.249±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.76
• 重原子数：
  27.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  66.64
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 三乙酰氧基硼氢化钠 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-Amino-N-[1-((R)-4-chloro-benzyl)-2-oxo-2-(4-{2-[1-(piperidin-3-ylamino)-ethyl]-phenyl}-piperazin-1-yl)-ethyl]-3-pyridin-3-yl-propionamide
  参考文献：
  名称：

  Identification of agonists and antagonists of the human melanocortin-4 receptor from piperazinebenzylamines

  摘要：

  SAR studies of a series of piperazinebenzylamines resulted in identification of potent agonists and antagonists of the human melanocortin-4 receptor. Thus, the 1,2,3,4-tetrahydroisoquinolin-1-ylacetyl compound 12e and the quinolin-3-ylcarbonyl analogue 121 possessed K(i) values of 6.3 and 4.5nM, respectively. Interestingly, 12e was a full agonist with an EC(50) value of 31 nM. and 121 was a weak partial agonist (IA = 17%) and functioned as an antagonist (IC(50) = 300 nM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.096
• 作为产物：
  描述：

  2'-氟苯乙酮 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Identification of agonists and antagonists of the human melanocortin-4 receptor from piperazinebenzylamines

  摘要：

  SAR studies of a series of piperazinebenzylamines resulted in identification of potent agonists and antagonists of the human melanocortin-4 receptor. Thus, the 1,2,3,4-tetrahydroisoquinolin-1-ylacetyl compound 12e and the quinolin-3-ylcarbonyl analogue 121 possessed K(i) values of 6.3 and 4.5nM, respectively. Interestingly, 12e was a full agonist with an EC(50) value of 31 nM. and 121 was a weak partial agonist (IA = 17%) and functioned as an antagonist (IC(50) = 300 nM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.096

文献信息

• Structure–activity relationships of piperazinebenzylamines as potent and selective agonists of the human melanocortin-4 receptor
  作者：Joseph Pontillo、Joseph A. Tran、Melissa Arellano、Beth A. Fleck、Rajesh Huntley、Dragan Marinkovic、Marion Lanier、Jodie Nelson、Jessica Parker、John Saunders、Fabio C. Tucci、Wanlong Jiang、Caroline W. Chen、Nicole S. White、Alan C. Foster、Chen Chen

  DOI：10.1016/j.bmcl.2004.06.059

  日期：2004.9

  SAR studies on a series of piperazinebenzenes directed toward the human melanocortin-4 receptor resulted in potent MC4R agonists. Replacement of the triazole moiety of an initial lead 4 by a basic nitrogen baring a lipophilic side-chain increased the binding affinities of these compounds. Analogs bearing an additional hetero-atom in the side-chain possessed good agonist potency. Thus, 11h had a K-i of 11nNL and 13g exhibited an EC50 of 3.8nM and a Ki of 6.4nNL (C) 2004 Published by Elsevier Ltd.