β-Ala-Py-L₄-Im | 1414773-44-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: β-Ala-Py-L₄-Im
• CAS: 1414773-44-6
• 化学式: C₁₈H₂₄N₆O₅
• 分子量: 404.426
• InChiKey: XIAIQQQGICHGPO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.11
• 重原子数：
  29.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  147.35
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  β-Ala-Py-L₄-Im 在 溶剂黄146 作用下， 以 二氯甲烷 、 2,2,2-三氟乙醇 为溶剂， 反应 1.5h， 以80%的产率得到β-Ala-PyPyPy-L4-ImImIm
  参考文献：
  名称：

  Synthesis and characterisation of metallopolyamide complexes

  摘要：

  Platinum(II) and ruthenium(II)-based complexes that contain imidazole, pyrrole and beta-alanine subunits, capable of recognising specific DNA base-pair sequences, have been synthesised. These polyamides, two platinum(II), [Cl(NH3)(2)Pt-L-6-beta-Ala-Py-L-4-Im](+) (HSP-2), and [Cl(NH3)(2)Pt-L-6-beta-Ala-PyPyPy-L-4-ImImIm](+) (HSP-6) and two ruthenium, Delta and Lambda-[beta-Ala-Py-L-4-Im-beta-dpq-Ru(phen)(2)](2+) (Delta and Lambda-RUP1), were designed to recognise DNA sequences up to seven base-pairs in length. They were obtained in good yield by a combination of solid and solution phase chemistries. The chirality of the ruthenium precursors Delta- and Lambda-[Ru(phen)(2)(phendo)](2+) was conserved throughout the synthesis. Characterisation was achieved using NMR, UV-Vis and ESI-MS and CD for Delta- and Lambda-RUP1. Cytotoxicity was not determined for HSP-2 or HSP-6, due to insolubility, however the IC50 values of Delta and Lambda-RUP1 were confirmed to be greater than 40 mu M (at an incubation time of 48 h). LD studies indicated that the ruthenium complexes interact with ct-DNA through a mixed binding mode, which is influenced by complex concentration and chirality. (C) 2012 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.06.013
• 作为产物：
  描述：

  在 溶剂黄146 作用下， 以 二氯甲烷 、 2,2,2-三氟乙醇 为溶剂， 反应 2.0h， 以67%的产率得到β-Ala-Py-L₄-Im
  参考文献：
  名称：

  Synthesis and characterisation of metallopolyamide complexes

  摘要：

  Platinum(II) and ruthenium(II)-based complexes that contain imidazole, pyrrole and beta-alanine subunits, capable of recognising specific DNA base-pair sequences, have been synthesised. These polyamides, two platinum(II), [Cl(NH3)(2)Pt-L-6-beta-Ala-Py-L-4-Im](+) (HSP-2), and [Cl(NH3)(2)Pt-L-6-beta-Ala-PyPyPy-L-4-ImImIm](+) (HSP-6) and two ruthenium, Delta and Lambda-[beta-Ala-Py-L-4-Im-beta-dpq-Ru(phen)(2)](2+) (Delta and Lambda-RUP1), were designed to recognise DNA sequences up to seven base-pairs in length. They were obtained in good yield by a combination of solid and solution phase chemistries. The chirality of the ruthenium precursors Delta- and Lambda-[Ru(phen)(2)(phendo)](2+) was conserved throughout the synthesis. Characterisation was achieved using NMR, UV-Vis and ESI-MS and CD for Delta- and Lambda-RUP1. Cytotoxicity was not determined for HSP-2 or HSP-6, due to insolubility, however the IC50 values of Delta and Lambda-RUP1 were confirmed to be greater than 40 mu M (at an incubation time of 48 h). LD studies indicated that the ruthenium complexes interact with ct-DNA through a mixed binding mode, which is influenced by complex concentration and chirality. (C) 2012 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.06.013