2-(1-{(S)-2-Acetylamino-3-[4-(bis-benzyloxy-phosphoryloxy)-phenyl]-propionylamino}-ethyl)-5-cyclohexylmethylsulfanyl-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester | 330438-42-1

• 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: 2-(1-{(S)-2-Acetylamino-3-[4-(bis-benzyloxy-phosphoryloxy)-phenyl]-propionylamino}-ethyl)-5-cyclohexylmethylsulfanyl-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester
• CAS: 330438-42-1
• 化学式: C₄₁H₅₁N₄O₈PS
• 分子量: 790.918
• InChiKey: FQPJTPICZKIZAS-RDFKHQOOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.11
• 重原子数：
  55.0
• 可旋转键数：
  19.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  147.08
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  2-(1-{(S)-2-Acetylamino-3-[4-(bis-benzyloxy-phosphoryloxy)-phenyl]-propionylamino}-ethyl)-5-cyclohexylmethylsulfanyl-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 2-{1-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)-propionylamino]-ethyl}-5-cyclohexylmethylsulfanyl-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester
  参考文献：
  名称：

  Imidazole-based ligands of the Src SH2 protein

  摘要：

  Starting from known Src SH2 inhibitors incorporating five-membered heterocycles or benzamide scaffolds, we prepared tetra substituted imidazole compounds able to interact with the pY, pY + 1 and pY + 3 binding sites of the Src SH2 protein. The synthesis and biological data are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00138-5
• 作为产物：
  描述：

  2-(1-Azido-ethyl)-5-cyclohexylmethylsulfanyl-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester 在 palladium on activated charcoal 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 乙酸乙酯 为溶剂， 反应 3.0h， 生成 2-(1-{(S)-2-Acetylamino-3-[4-(bis-benzyloxy-phosphoryloxy)-phenyl]-propionylamino}-ethyl)-5-cyclohexylmethylsulfanyl-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester
  参考文献：
  名称：

  Imidazole-based ligands of the Src SH2 protein

  摘要：

  Starting from known Src SH2 inhibitors incorporating five-membered heterocycles or benzamide scaffolds, we prepared tetra substituted imidazole compounds able to interact with the pY, pY + 1 and pY + 3 binding sites of the Src SH2 protein. The synthesis and biological data are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00138-5