(S)-2-(4-(4-(bis(2-chloroethyl)amino)phenyl)butanamido)-3-(1H-imidazol-4-yl)propanoic acid | 1354920-77-6

• 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: (S)-2-(4-(4-(bis(2-chloroethyl)amino)phenyl)butanamido)-3-(1H-imidazol-4-yl)propanoic acid
• 英文别名: p-Di-(2-chloroethyl)aminophenylbutyrylhistidine；(2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
• CAS: 1354920-77-6
• 化学式: C₂₀H₂₆Cl₂N₄O₃
• 分子量: 441.357
• InChiKey: PVKYNPWKJLYDTE-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  29
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  98.3
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [(99)technetium(I)(carbonyl)3(H2O)3] 、 (S)-2-(4-(4-(bis(2-chloroethyl)amino)phenyl)butanamido)-3-(1H-imidazol-4-yl)propanoic acid 以 aq. phosphate buffer 为溶剂， 反应 0.25h， 生成
  参考文献：
  名称：

  Synthesis and biological evaluation of 99mTc(CO)3(His–CB) as a tumor imaging agent

  摘要：

  The chlorambucil L-histidine conjugate was synthesized and radiolabeled with [Tc-99m(CO)(3)](+) core to form the Tc-99m(CO)(3)(His-CB) complex. The radiochemical purity of the complex was over 90%. It had good hydrophilicity and was stable at room temperature. The high initial tumor uptake with certain retention, fast clearance from background, good tumor/non-tumor ratios and satisfactory scintigraphic images highlighted the potential of Tc-99m(CO)(3)(His-CB) as a tumor imaging agent. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.062
• 作为产物：
  描述：

  4-(N,N-bis-chloroethylamino-phenyl)butyl(N-hydroxysuccinimide)ester 、 L-组氨酸 在 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以77.4%的产率得到(S)-2-(4-(4-(bis(2-chloroethyl)amino)phenyl)butanamido)-3-(1H-imidazol-4-yl)propanoic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of 99mTc(CO)3(His–CB) as a tumor imaging agent

  摘要：

  The chlorambucil L-histidine conjugate was synthesized and radiolabeled with [Tc-99m(CO)(3)](+) core to form the Tc-99m(CO)(3)(His-CB) complex. The radiochemical purity of the complex was over 90%. It had good hydrophilicity and was stable at room temperature. The high initial tumor uptake with certain retention, fast clearance from background, good tumor/non-tumor ratios and satisfactory scintigraphic images highlighted the potential of Tc-99m(CO)(3)(His-CB) as a tumor imaging agent. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.062