(3-aminophenyl)biphenyl-4-ylmethanone | 1220496-74-1

• 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: (3-aminophenyl)biphenyl-4-ylmethanone
• 英文别名: (3-Aminophenyl)-(4-phenylphenyl)methanone
• CAS: 1220496-74-1
• 化学式: C₁₉H₁₅NO
• 分子量: 273.334
• InChiKey: KBHMUYACLQSGOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  43.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (3-aminophenyl)biphenyl-4-ylmethanone 、 3-三氟甲基苯甲醛 以 环己烷 为溶剂， 反应 3.0h， 以45%的产率得到biphenyl-4-yl-{3-[(3-(trifluoromethyl)benzylidene)amino]phenyl}methanone
  参考文献：
  名称：

  Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration

  摘要：

  Cholesteryl ester transfer protein (CETP) is involved in trafficking lipoprotein particles and neutral lipids between HDL and LDL and therefore is considered a valid target for treating dyslipidemic conditions and complications. Pharmacophore modeling and quantitative structure-activity relationship (QSAR) analysis were combined to explore the structural requirments for potent CETP inhibitors. Two pharmacophores emerged in the optimal QSAR equation (r(2) = 0.800, n = 96, F = 72.1. r(LOO)(2) = 0.775, r(PRESS)(2) against 22 external test inhibitors = 0.707) suggesting the existence of at least two distinct binding modes accessible to ligands within CETP binding pocket. The successful pharmacophores were complemented with strict shape constraints in an attempt to optimize their receiver-operating characteristic (ROC) curve profiles.The validity of our modeling approach was experimentally established by the identification of several CETP inhibitory leads retrieved via in silk screening of the National Cancer Institute (NCI) list of compounds and an in house built database of drugs and agrochemicals. Two hits illustrated low micromolar IC50 values: NSC 40331 (IC50 = 6.5 mu M) and NSC 89508 (IC50 = 1.9 mu M). Active hits were then used to guide synthetic exploration of a new series of CETP inhibitors. (c) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2009.12.070
• 作为产物：
  描述：

  联苯 、 间氨基苯甲酸 在 氨 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 3.0h， 以30%的产率得到(3-aminophenyl)biphenyl-4-ylmethanone
  参考文献：
  名称：

  Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration

  摘要：

  Cholesteryl ester transfer protein (CETP) is involved in trafficking lipoprotein particles and neutral lipids between HDL and LDL and therefore is considered a valid target for treating dyslipidemic conditions and complications. Pharmacophore modeling and quantitative structure-activity relationship (QSAR) analysis were combined to explore the structural requirments for potent CETP inhibitors. Two pharmacophores emerged in the optimal QSAR equation (r(2) = 0.800, n = 96, F = 72.1. r(LOO)(2) = 0.775, r(PRESS)(2) against 22 external test inhibitors = 0.707) suggesting the existence of at least two distinct binding modes accessible to ligands within CETP binding pocket. The successful pharmacophores were complemented with strict shape constraints in an attempt to optimize their receiver-operating characteristic (ROC) curve profiles.The validity of our modeling approach was experimentally established by the identification of several CETP inhibitory leads retrieved via in silk screening of the National Cancer Institute (NCI) list of compounds and an in house built database of drugs and agrochemicals. Two hits illustrated low micromolar IC50 values: NSC 40331 (IC50 = 6.5 mu M) and NSC 89508 (IC50 = 1.9 mu M). Active hits were then used to guide synthetic exploration of a new series of CETP inhibitors. (c) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2009.12.070

文献信息

• POLYACETYLINIC OLIGOMERS
  申请人：Tsotsis Thomas K.

  公开号：US20100204485A1

  公开（公告）日：2010-08-12

  Polyacetylinic oligomers suitable for high-temperature polymer-matrix composites are provided. The polyacetylinic oligomers have the formula: D-A-D wherein D is an endcap including at least one crosslinking functionality; and A is backbone selected from the group consisting of imidesulfone; ether; ethersulfone; amide; imide; ester; estersulfone; etherimide; amideimide; oxazole; oxazole sulfone; thiazole; thiazole sulfone; imidazole; and imidazole sulfone. At least one ethynyl functional group, however, is incorporated into the backbone such that crosslinking is not only realized at the endcaps but also at the ethynyl groups within the backbone of the oligomer itself.

  提供适用于高温聚合物基复合材料的聚乙炔寡聚体。该聚乙炔寡聚体具有以下公式：D-A-D，其中D是至少包括一个交联功能的末端盖；而A是从亚砜酰胺、醚、醚砜、酰胺、亚酰胺、酯、酯砜、醚亚酰胺、酰胺亚酰胺、噁唑、噁唑砜、噻唑、噻唑砜、咪唑和咪唑砜组成的主链。但是，至少一个乙炔官能团被并入到主链中，使得交联不仅在末端盖处实现，而且在寡聚体本身的主链中的乙炔基团处也能实现交联。
• WATER-ENTRAINED-POLYIMIDE CHEMICAL COMPOSITIONS FOR USE IN HIGH-PERFORMANCE COMPOSITE FABRICATION
  申请人：Lubowitz Hyman Ralph

  公开号：US20080300360A1

  公开（公告）日：2008-12-04

  Water-entrained compositions comprising colloidal or suspensoidal solutions comprising polyimide pre-polymers/oligomers are described. These compositions are obtained in water by initial dispersion of the resin constituents in water to from colloids or suspensoids. The water-entrained polyimide compositions can be applied to numerous surfaces or more beneficially used for composite fabrication. The coated surfaces or polyimide-pre-polymer impregnated reinforcing materials are subsequently cured and are ideal for providing thermal protection.
• US8106142B2
  申请人：——

  公开号：US8106142B2

  公开（公告）日：2012-01-31
• US8309663B2
  申请人：——

  公开号：US8309663B2

  公开（公告）日：2012-11-13
• Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration
  作者：Reema Abu Khalaf、Ghassan Abu Sheikha、Yasser Bustanji、Mutasem O. Taha

  DOI：10.1016/j.ejmech.2009.12.070

  日期：2010.4

  Cholesteryl ester transfer protein (CETP) is involved in trafficking lipoprotein particles and neutral lipids between HDL and LDL and therefore is considered a valid target for treating dyslipidemic conditions and complications. Pharmacophore modeling and quantitative structure-activity relationship (QSAR) analysis were combined to explore the structural requirments for potent CETP inhibitors. Two pharmacophores emerged in the optimal QSAR equation (r(2) = 0.800, n = 96, F = 72.1. r(LOO)(2) = 0.775, r(PRESS)(2) against 22 external test inhibitors = 0.707) suggesting the existence of at least two distinct binding modes accessible to ligands within CETP binding pocket. The successful pharmacophores were complemented with strict shape constraints in an attempt to optimize their receiver-operating characteristic (ROC) curve profiles.The validity of our modeling approach was experimentally established by the identification of several CETP inhibitory leads retrieved via in silk screening of the National Cancer Institute (NCI) list of compounds and an in house built database of drugs and agrochemicals. Two hits illustrated low micromolar IC50 values: NSC 40331 (IC50 = 6.5 mu M) and NSC 89508 (IC50 = 1.9 mu M). Active hits were then used to guide synthetic exploration of a new series of CETP inhibitors. (c) 2010 Elsevier Masson SAS. All rights reserved.