(S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)-propionylamino]-4-(4-cyclohexylmethyl-thiazol-2-yl)-butyric acid

• 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: (S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)-propionylamino]-4-(4-cyclohexylmethyl-thiazol-2-yl)-butyric acid
• 英文别名: (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]butanoic acid
• 化学式: C₂₅H₃₄N₃O₈PS
• 分子量: 567.6
• InChiKey: GYFDJQPDNGJSNV-VXKWHMMOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  38
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  203
• 氢给体数：
  5
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  (S)-4-{(S)-3-[4-(Bis-benzyloxy-phosphoryloxy)-phenyl]-2-tert-butoxycarbonylamino-propionylamino}-4-(4-cyclohexylmethyl-thiazol-2-yl)-butyric acid benzyl ester 在 palladium on activated charcoal 甲酸铵 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.88h， 生成 (S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)-propionylamino]-4-(4-cyclohexylmethyl-thiazol-2-yl)-butyric acid
  参考文献：
  名称：

  Structure-based design and synthesis of a novel class of Src SH2 inhibitors

  摘要：

  The structure-based design and synthesis of a novel class of 2,4-disubstituted thiazoles as Src SH2 inhibitors is described. Initial results are presented, including the X-ray and NMR analysis of one thiazole inhibitor bound to Lck and Src SH2. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00388-1

文献信息

• Structure-based design and synthesis of a novel class of Src SH2 inhibitors
  作者：John L. Buchanan、Regine S. Bohacek、George P. Luke、Marcos Hatada、Xiaode Lu、David C. Dalgarno、Surinder S. Narula、Ruth Yuan、Dennis A. Holt

  DOI：10.1016/s0960-894x(99)00388-1

  日期：1999.8

  The structure-based design and synthesis of a novel class of 2,4-disubstituted thiazoles as Src SH2 inhibitors is described. Initial results are presented, including the X-ray and NMR analysis of one thiazole inhibitor bound to Lck and Src SH2. (C) 1999 Elsevier Science Ltd. All rights reserved.