H-β-Ala-Ser-Arg-Arg-Arg-Arg-Arg-Arg-OH | 129786-32-9

• 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: H-β-Ala-Ser-Arg-Arg-Arg-Arg-Arg-Arg-OH
• 英文别名: H-bAla-Ser-Arg-Arg-Arg-Arg-Arg-Arg-OH；(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• CAS: 129786-32-9
• 化学式: C₄₂H₈₄N₂₆O₁₀
• 分子量: 1113.3
• InChiKey: HXJALMUXHPXDLE-RMIXPHLWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.5
• 重原子数：
  78
• 可旋转键数：
  41
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  674
• 氢给体数：
  22
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  异喹啉-5-磺酰氯 、 H-β-Ala-Ser-Arg-Arg-Arg-Arg-Arg-Arg-OH 生成 (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[3-(isoquinolin-5-ylsulfonylamino)propanoylamino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
  参考文献：
  名称：

  Design of potent protein kinases inhibitors using the bisubstrate approach

  摘要：

  A new class of serine/threonine protein kinase inhibitors was designed by associating, in the same structure, mimics of both the ATP binding site and a protein substrate. Among the several potent antagonists which were obtained, the most active consists of isoquinoline-5-sulfonamide, as ATP mimic, and Ser-Arg6, as peptidic moiety, bound by a -NH(CH2)2NH(CH2)2CO- linker. This compound, with a K(i) of 0.1-mu-M toward protein kinase C (PKC) and 0.004-mu-M toward cyclic AMP dependent protein kinase (PKA), is respectively 60- and 750-fold more active than the commercial inhibitor H-7.

  DOI：

  10.1021/jm00105a012