6-ethylsulfonyl-2-[(4-phenylphenyl)methyl]-1H-benzimidazole | 1395821-97-2

• 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: 6-ethylsulfonyl-2-[(4-phenylphenyl)methyl]-1H-benzimidazole
• CAS: 1395821-97-2
• 化学式: C₂₂H₂₀N₂O₂S
• 分子量: 376.479
• InChiKey: PDRIGQUJHBDZPA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  71.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-ethylsulfonyl-2-[(4-phenylphenyl)methyl]-1H-benzimidazole 在 selenium(IV) oxide 、 [双(2-甲氧基乙基)胺]三氟化硫 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 生成 2-[difluoro-(4-phenylphenyl)methyl]-6-ethylsulfonyl-1H-benzimidazole
  参考文献：
  名称：

  Identification of a novel benzimidazole derivative as a highly potent NPY Y5 receptor antagonist with an anti-obesity profile

  摘要：

  Optimization of HTS hit 1 for NPY Y5 receptor binding affinity, CYP450 inhibition, solubility and metabolic stability led to the identification of some orally available oxygen-linker derivatives for in vivo study. Among them, derivative 4i inhibited food intake induced by the NPY Y5 selective agonist, and chronic oral administration of 4i in DIO mice caused a dose-dependent reduction of body weight gain. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.005
• 作为产物：
  描述：

  4-联苯乙酸 、 phenylenediamine 在 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 6-ethylsulfonyl-2-[(4-phenylphenyl)methyl]-1H-benzimidazole
  参考文献：
  名称：

  Identification of a novel benzimidazole derivative as a highly potent NPY Y5 receptor antagonist with an anti-obesity profile

  摘要：

  Optimization of HTS hit 1 for NPY Y5 receptor binding affinity, CYP450 inhibition, solubility and metabolic stability led to the identification of some orally available oxygen-linker derivatives for in vivo study. Among them, derivative 4i inhibited food intake induced by the NPY Y5 selective agonist, and chronic oral administration of 4i in DIO mice caused a dose-dependent reduction of body weight gain. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.005

文献信息

• Identification of a novel benzimidazole derivative as a highly potent NPY Y5 receptor antagonist with an anti-obesity profile
  作者：Yuusuke Tamura、Kyouhei Hayashi、Naoki Omori、Yuji Nishiura、Kana Watanabe、Nobuyuki Tanaka、Masahiko Fujioka、Naoki Kouyama、Akira Yukimasa、Yukari Tanaka、Takeshi Chiba、Hideki Tanioka、Hirohide Nambu、Hideo Yukioka、Hiroki Sato、Takayuki Okuno

  DOI：10.1016/j.bmcl.2012.11.005

  日期：2013.1

  Optimization of HTS hit 1 for NPY Y5 receptor binding affinity, CYP450 inhibition, solubility and metabolic stability led to the identification of some orally available oxygen-linker derivatives for in vivo study. Among them, derivative 4i inhibited food intake induced by the NPY Y5 selective agonist, and chronic oral administration of 4i in DIO mice caused a dose-dependent reduction of body weight gain. (C) 2012 Elsevier Ltd. All rights reserved.