Benzyl 13,13,15,30-tetraoxo-9,29-dipropyl-13lambda6-thia-1,14,23,28-tetrazapentacyclo[22.5.3.23,6.07,12.027,31]tetratriaconta-3(34),4,6(33),7(12),8,10,24(32),25,27(31),28-decaene-23-carboxylate | 177977-31-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: Benzyl 13,13,15,30-tetraoxo-9,29-dipropyl-13lambda6-thia-1,14,23,28-tetrazapentacyclo[22.5.3.23,6.07,12.027,31]tetratriaconta-3(34),4,6(33),7(12),8,10,24(32),25,27(31),28-decaene-23-carboxylate
• 英文别名: benzyl 13,13,15,30-tetraoxo-9,29-dipropyl-13λ6-thia-1,14,23,28-tetrazapentacyclo[22.5.3.23,6.07,12.027,31]tetratriaconta-3(34),4,6(33),7(12),8,10,24(32),25,27(31),28-decaene-23-carboxylate
• CAS: 177977-31-0
• 化学式: C₄₃H₄₈N₄O₆S
• 分子量: 748.943
• InChiKey: JKLBTCRSDDOBRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  54
• 可旋转键数：
  7
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  134
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Benzyl 13,13,15,30-tetraoxo-9,29-dipropyl-13lambda6-thia-1,14,23,28-tetrazapentacyclo[22.5.3.23,6.07,12.027,31]tetratriaconta-3(34),4,6(33),7(12),8,10,24(32),25,27(31),28-decaene-23-carboxylate 在 palladium on activated charcoal 氢气 作用下， 生成 13,13-Dioxo-9,29-dipropyl-13lambda6-thia-1,14,23,28-tetrazapentacyclo[22.5.3.23,6.07,12.027,31]tetratriaconta-3(34),4,6(33),7(12),8,10,24(32),25,27(31),28-decaene-15,30-dione
  参考文献：
  名称：

  The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists

  摘要：

  Analysis of the SAR of AT(1) selective and AT(1)/AT(2) balanced affinity angiotensin II antagonists led to the design of macrocyclic quinazolinone ligands. CoMFA analysis was used to predict the binding affinities of these novel ligands. The synthesis, X-ray crystal structure, binding affinity and the relevance of these studies to the determination of the biologically relevant binding conformation is discussed. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00116-3
• 作为产物：
  描述：

  [3-(4-Bromo-benzyl)-4-oxo-2-propyl-3,4-dihydro-quinazolin-6-yl]-carbamic acid benzyl ester 在 4-二甲氨基吡啶 、 sodium hydroxide 、 四(三苯基膦)钯 、 4-(dimethylamino)pyridine hydrochloride 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 、 lithium hexamethyldisilazane 作用下， 以 甲醇 、 氯仿 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 Benzyl 13,13,15,30-tetraoxo-9,29-dipropyl-13lambda6-thia-1,14,23,28-tetrazapentacyclo[22.5.3.23,6.07,12.027,31]tetratriaconta-3(34),4,6(33),7(12),8,10,24(32),25,27(31),28-decaene-23-carboxylate
  参考文献：
  名称：

  The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists

  摘要：

  Analysis of the SAR of AT(1) selective and AT(1)/AT(2) balanced affinity angiotensin II antagonists led to the design of macrocyclic quinazolinone ligands. CoMFA analysis was used to predict the binding affinities of these novel ligands. The synthesis, X-ray crystal structure, binding affinity and the relevance of these studies to the determination of the biologically relevant binding conformation is discussed. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00116-3

文献信息

• The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists
  作者：Stephen E. de Laszlo、Tomasz W. Glinka、William J. Greenlee、Richard Ball、Robert B. Nachbar、Kristine Prendergast

  DOI：10.1016/0960-894x(96)00116-3

  日期：1996.4

  Analysis of the SAR of AT(1) selective and AT(1)/AT(2) balanced affinity angiotensin II antagonists led to the design of macrocyclic quinazolinone ligands. CoMFA analysis was used to predict the binding affinities of these novel ligands. The synthesis, X-ray crystal structure, binding affinity and the relevance of these studies to the determination of the biologically relevant binding conformation is discussed. Copyright (C) 1996 Elsevier Science Ltd