| 199458-37-2

• 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
• CAS: 199458-37-2
• 化学式: C₃₁H₄₀N₄O₇
• 分子量: 580.681
• InChiKey: RXBMLFUZXRJZPW-FHZUCYEKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.39
• 重原子数：
  42.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  173.7
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 吡啶 、 4-二甲氨基吡啶 、 四丁基氟化铵 、 氢气 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 乙醇 、 氯仿 为溶剂， 反应 48.08h， 生成
  参考文献：
  名称：

  Multisubstrate analogue based on 5,8,10-trideazafolate

  摘要：

  The preparation and evaluation of the multisubstrate analogue 3 based on the 5,8,10-trideazafolate core for GAR and AICAR Tfase inhibition is detailed. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0968-0896(97)00124-7
• 作为产物：
  描述：

  在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 0.17h， 以41%的产率得到
  参考文献：
  名称：

  Functionalized analogues of 5,8,10-trideazafolate as potential inhibitors of GAR Tfase or AICAR Tfase

  摘要：

  A series of TDAF-based analogues of 10-formyl-tetrahydrofolic acid are examined in efforts to explore the formyl transfer region of GAR Tfase and AICAR Tfase. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0968-0896(97)00121-1

文献信息

• Functionalized analogues of 5,8,10-trideazafolate: Development of an enzyme-assembled tight binding inhibitor of GAR Tfase and a potential irreversible inhibitor of AICAR Tfase
  作者：Dale L. Boger、Nancy-Ellen Haynes、Mark S. Warren、Joseph Ramcharan、Paul A. Kitos、Stephen J. Benkovic

  DOI：10.1016/s0968-0896(97)00122-3

  日期：1997.9

  A set of inhibitors 3 and 4 of GAR and AICAR Tfase based on the TDAF core which contain an sp(2) C-10 carbon atom replacing N-10 of the natural cofactor are detailed. Both possess electrophilic olefins and the potential of trapping the reacting amine of the substrates GAR and AICAR by a Michael addition at the enzyme active site to provide an enzyme-assembled tight binding inhibitor. While these agents did not display such characteristics and served as simple competitive inhibitors of GAR Tfase and AICAR Tfase, inhibitor 15 prepared in the conversion of 3 to 4 may provide an enzyme-assembled tight binding inhibitor of GAR Tfase upon reaction with the substrate GAR and may inactivate AICAR Tfase by virtue of alkylation of an active site residue. (C) 1997 Elsevier Science Ltd.