{4-[({[({[(Carbamoylmethyl-isobutyl-carbamoyl)-methyl]-isobutyl-carbamoyl}-methyl)-ethyl-carbamoyl]-methyl}-hexanoyl-amino)-methyl]-benzyl}-phosphonic 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: {4-[({[({[(Carbamoylmethyl-isobutyl-carbamoyl)-methyl]-isobutyl-carbamoyl}-methyl)-ethyl-carbamoyl]-methyl}-hexanoyl-amino)-methyl]-benzyl}-phosphonic acid
• 英文别名: [4-[[[2-[[2-[[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-ethylamino]-2-oxoethyl]-hexanoylamino]methyl]phenyl]methylphosphonic acid
• 化学式: C₃₂H₅₄N₅O₈P
• 分子量: 667.783
• InChiKey: HOOZDGBBITXVTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  46
• 可旋转键数：
  21
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  182
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  {4-[({[({[(Carbamoylmethyl-isobutyl-carbamoyl)-methyl]-isobutyl-carbamoyl}-methyl)-ethyl-carbamoyl]-methyl}-hexanoyl-amino)-methyl]-benzyl}-phosphonic acid dimethyl ester 在 三甲基溴硅烷 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 {4-[({[({[(Carbamoylmethyl-isobutyl-carbamoyl)-methyl]-isobutyl-carbamoyl}-methyl)-ethyl-carbamoyl]-methyl}-hexanoyl-amino)-methyl]-benzyl}-phosphonic acid
  参考文献：
  名称：

  Solid phase synthesis of a biased mini tetrapeptoid-library for the discovery of monodentate itam mimics as ZAP-70 inhibitors

  摘要：

  The biased library was composed of a novel phosphotyrosine mimic fixed in the P1 position of a tetrapeptoid and combined with three lipophilic N-substituents at the remaining positions giving a total of 27 single compounds. Screening for ZAP-70 antagonism identified 8 as a novel selective monodentate ZAP-70 antagonist and lead in the search for new immunosuppressive drugs. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00043-2