4-tert-butyl-2-ethoxybenzoyl chloride | 939983-17-2

• 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: 4-tert-butyl-2-ethoxybenzoyl chloride
• 英文别名: 4-(Tert-butyl)-2-ethoxy-benzoyl chloride
• CAS: 939983-17-2
• 化学式: C₁₃H₁₇ClO₂
• 分子量: 240.73
• InChiKey: ATMSDUJDCKTFLN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-tert-butyl-2-ethoxybenzoyl chloride 、 1-(4-氯苯基)乙烷-1,2-二胺 在 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 12.5h， 以65 mg的产率得到2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dihydro-1H-imidazole
  参考文献：
  名称：

  Deconstruction of a Nutlin: Dissecting the Binding Determinants of a Potent Protein–Protein Interaction Inhibitor

  摘要：

  Protein-protein interaction (PPI) systems represent a rich potential source of targets for drug discovery, but historically have proven to be difficult, particularly in the lead. identification stage. Application of the fragment-based approach may help toward success with this target class. To provide an example toward understanding the potential issues associated with such an application, we have deconstructed one of the best established protein-protein inhibitors, the Nutlin series that inhibits the interaction between MDM2 and p53, into fragments, and surveyed the resulting binding properties using heteronuclear single quantum coherence nuclear magnetic resonance (HSQC NMR), surface plasmon resonance (SPR), and X-ray crystallography. We report the relative contributions toward binding affinity for each key substituents of the Nutlin molecule and show that this series could hypothetically have been discovered via fragment approach. We find that the smallest fragment of Nutlin that retains binding accesses two subpockets of MDM2 and has a molecular weight at the high end of the range that normally defines fragments.

  DOI：

  10.1021/ml400062c
• 作为产物：
  描述：

  2-乙氧基-4-叔丁基苯甲酸 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 甲苯 为溶剂， 生成 4-tert-butyl-2-ethoxybenzoyl chloride
  参考文献：
  名称：

  Deconstruction of a Nutlin: Dissecting the Binding Determinants of a Potent Protein–Protein Interaction Inhibitor

  摘要：

  Protein-protein interaction (PPI) systems represent a rich potential source of targets for drug discovery, but historically have proven to be difficult, particularly in the lead. identification stage. Application of the fragment-based approach may help toward success with this target class. To provide an example toward understanding the potential issues associated with such an application, we have deconstructed one of the best established protein-protein inhibitors, the Nutlin series that inhibits the interaction between MDM2 and p53, into fragments, and surveyed the resulting binding properties using heteronuclear single quantum coherence nuclear magnetic resonance (HSQC NMR), surface plasmon resonance (SPR), and X-ray crystallography. We report the relative contributions toward binding affinity for each key substituents of the Nutlin molecule and show that this series could hypothetically have been discovered via fragment approach. We find that the smallest fragment of Nutlin that retains binding accesses two subpockets of MDM2 and has a molecular weight at the high end of the range that normally defines fragments.

  DOI：

  10.1021/ml400062c

文献信息

• 4,4,5,5, Tetrasubstituted imidazolines
  申请人：Ding Qingjie

  公开号：US20070129416A1

  公开（公告）日：2007-06-07

  There is provided a compound of formula I and the pharmaceutically acceptable salts and esters thereof wherein X 1 , X 2 , R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are herein described. The compounds exhibit activity as anticancer agents.

  提供了一种公式I的化合物以及其药用可接受的盐和酯，其中X1，X2，R1，R2，R3，R4，R5和R6如本文所述。这些化合物作为抗癌药物表现活性。
• 4,4,5,5, tetrasubstituted imidazolines
  申请人：Hoffmann-La Roche Inc.

  公开号：US07851626B2

  公开（公告）日：2010-12-14

  There is provided a compound of formula I and the pharmaceutically acceptable salts and esters thereof wherein X1, X2, R1, R2, R3, R4, R5 and R6 are herein described. The compounds exhibit activity as anticancer agents.

  提供了一个公式I的化合物及其药学上可接受的盐和酯，其中X1、X2、R1、R2、R3、R4、R5和R6在此描述。这些化合物表现出抗癌剂的活性。
• 2,4,5-triphenyl imidazoline derivatives as inhibitors of the interaction between p53 and mdm2 proteins for use as anticancer agents
  申请人：F. Hoffmann-La Roche AG

  公开号：EP2130822A1

  公开（公告）日：2009-12-09

  The present invention relates to compounds of formula I and the pharmaceutically acceptable salts and esters thereof wherein X1, X2, R1, R2, R3, R4, R5 and R6 are defined as in claim. The compounds exhibit activity as anticancer agents.

  本发明涉及式 I 的化合物 及其药学上可接受的盐和酯，其中 X1、X2、R1、R2、R3、R4、R5 和 R6 的定义如权利要求所述。这些化合物具有抗癌活性。
• 2,4,5-triphenyl imidazoline derivatives as inhibitors of the interaction between P53 and MDM2 proteins for use as anticancer agents
  申请人：F. Hoffmann-La Roche AG

  公开号：EP2311814A1

  公开（公告）日：2011-04-20

  There is provided a compound of formula I and the pharmaceutically acceptable salts and esters thereof wherein X1, X2, R1, R2, R3, R4, R5 and R6 are herein described. The compounds exhibit activity as anticancer agents.

  提供了一种式 I 的化合物 及其药学上可接受的盐和酯，其中 X1、X2、R1、R2、R3、R4、R5 和 R6 如本文所述。这些化合物具有抗癌活性。
• 2,4,5-TRIPHENYL IMIDAZOLINE DERIVATIVES AS INHIBITORS OF THE INTERACTION BETWEEN P53 AND MDM2 PROTEINS FOR USE AS ANTICANCER AGENTS
  申请人：F. Hoffmann-La Roche AG

  公开号：EP1960368A1

  公开（公告）日：2008-08-27