| 208777-13-3

• 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: 208777-13-3
• 化学式: C₃₉H₅₅N₇O₉S
• 分子量: 797.973
• InChiKey: ZGHUIOPMUPZVRK-YRCZKMHPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.32
• 重原子数：
  56.0
• 可旋转键数：
  22.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  213.37
• 氢给体数：
  7.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  在 茴香硫醚 、 sodium hydride 、 间甲酚 、 三氟乙酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (2S)-1-[(2R)-2-acetamido-3-[2-[2-[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethoxy]ethylsulfanyl]propanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
  参考文献：
  名称：

  Design of new inhibitors for cdc2 kinase based on a multiple pseudosubstrate structure

  摘要：

  New inhibitors have been designed for cdc2 kinase based on a multiple pseudosubstrate structure. The new inhibitors have three different structural components: 3,4-bis(indol-3-yl)maleimide, Ac-Cys-(Ser)-Pro-Lys-Lys-NHMe, and ethyloxy group between the two components. Inhibitory activities toward cdc2 and other protein kinases were investigated, and the compound (21) with Ac-Cys-Pro-Lys-Lys-NHMe connected with the triethylene glycol spacer exhibited the most potent inhibition with relatively high selectivity. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00163-2
• 作为产物：
  描述：

  N-Boc-L-Lys(Cbz)-NMe 在 sodium hydroxide 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 、 焦碳酸二乙酯 作用下， 生成
  参考文献：
  名称：

  Design of new inhibitors for cdc2 kinase based on a multiple pseudosubstrate structure

  摘要：

  New inhibitors have been designed for cdc2 kinase based on a multiple pseudosubstrate structure. The new inhibitors have three different structural components: 3,4-bis(indol-3-yl)maleimide, Ac-Cys-(Ser)-Pro-Lys-Lys-NHMe, and ethyloxy group between the two components. Inhibitory activities toward cdc2 and other protein kinases were investigated, and the compound (21) with Ac-Cys-Pro-Lys-Lys-NHMe connected with the triethylene glycol spacer exhibited the most potent inhibition with relatively high selectivity. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00163-2