N3,N6-bis((S)-1-hydroxy-3-methylbutan-2-yl)-4-isobutylpyridazine-3,6-dicarboxamide | 949913-62-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N3,N6-bis((S)-1-hydroxy-3-methylbutan-2-yl)-4-isobutylpyridazine-3,6-dicarboxamide
• 英文别名: 3-N,6-N-bis[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(2-methylpropyl)pyridazine-3,6-dicarboxamide
• CAS: 949913-62-6
• 化学式: C₂₀H₃₄N₄O₄
• 分子量: 394.514
• InChiKey: YADJMMAKTKCMLJ-IAGOWNOFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  28
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  124
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N3,N6-bis((S)-1-hydroxy-3-methylbutan-2-yl)-4-isobutylpyridazine-3,6-dicarboxamide 在 2,6-二叔丁基吡啶 、 戴斯-马丁氧化剂 、 三苯基膦 作用下， 生成 (4-isobutylpyridazine-3,6-diyl)-2,2'-bis(4-isopropyloxazole)
  参考文献：
  名称：

  Heterocyclic α-helix mimetics for targeting protein–protein interactions

  摘要：

  The design and synthesis of alpha-helix peptidomimetics using inverse electron demand Diels-Alder reactions is described. The potency of the resulting pyridazine-based library to disrupt the Bak/Bcl-X-L interaction was tested using an in vitro fluorescence polarization assay. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.075
• 作为产物：
  描述：

  4-甲基-1-戊炔 在 magnesium chloride 作用下， 以 乙腈 为溶剂， 生成 N3,N6-bis((S)-1-hydroxy-3-methylbutan-2-yl)-4-isobutylpyridazine-3,6-dicarboxamide
  参考文献：
  名称：

  Heterocyclic α-helix mimetics for targeting protein–protein interactions

  摘要：

  The design and synthesis of alpha-helix peptidomimetics using inverse electron demand Diels-Alder reactions is described. The potency of the resulting pyridazine-based library to disrupt the Bak/Bcl-X-L interaction was tested using an in vitro fluorescence polarization assay. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.075

文献信息

• OXAZOLE-PYRIDAZINE-OXAZOLE ALPHA-HELIX MIMETIC
  申请人：Rebek, JR. Julius

  公开号：US20100113466A1

  公开（公告）日：2010-05-06

  There are provided alpha helix scaffolds mimicking i, i+3/i+4, i+7 or i+11 residues having the general structure oxazole-pyridazine-piperidine or oxazole-pyridazine-oxazole. The common pyridazine heterocycle originates from substituted or unsubstituted dimethyl 1,2,4,5-tetrazine-3,6-dicarboxylate. These scaffolds are synthetic counterparts of amphiphilic alpha helices having a hydrophilic face along one side and a hydrophobic face along the other side of the helix.

  提供了模拟i，i+3/i+4，i+7或i+11残基的α螺旋支架，具有氧唑-吡啶嗪-哌啶或氧唑-吡啶嗪-氧唑的一般结构。常见的吡啶嗪杂环起源于取代或未取代的二甲基1,2,4,5-四氮唑-3,6-二羧酸酯。这些支架是具有亲水侧面和疏水侧面的两栖性α螺旋的合成对应物。
• [EN] OXAZOLE-PYRIDAZINE-OXAZOLE ALPHA-HELIX MIMETIC<br/>[FR] MIMÉTIQUE DE TYPE HÉLICE ALPHA DE L'OXAZOLE-PYRIDAZINE-OXAZOLE
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2010042758A3

  公开（公告）日：2010-08-12