Carbonic acid allyl ester 4-{(S)-2-allyloxycarbonylamino-2-[4-(4-methyl-2-oxo-2H-chromen-7-ylcarbamoyloxymethyl)-phenylcarbamoyl]-ethyl}-phenyl ester | 728916-21-0

• 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: Carbonic acid allyl ester 4-{(S)-2-allyloxycarbonylamino-2-[4-(4-methyl-2-oxo-2H-chromen-7-ylcarbamoyloxymethyl)-phenylcarbamoyl]-ethyl}-phenyl ester
• CAS: 728916-21-0
• 化学式: C₃₅H₃₃N₃O₁₀
• 分子量: 655.661
• InChiKey: NAADYQKBNSMJOS-LJAQVGFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.01
• 重原子数：
  48.0
• 可旋转键数：
  13.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  171.5
• 氢给体数：
  3.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  Carbonic acid allyl ester 4-{(S)-2-allyloxycarbonylamino-2-[4-(4-methyl-2-oxo-2H-chromen-7-ylcarbamoyloxymethyl)-phenylcarbamoyl]-ethyl}-phenyl ester 在 四(三苯基膦)钯 吗啉 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 生成
  参考文献：
  名称：

  An image contrast agent selectively activated by prostate specific antigen

  摘要：

  A family of image contrast agent conjugates designed to undergo enzymatic activation has been synthesized. The agents underwent activation both with enzymatically active prostate specific antigen (PSA) and a-chymotrypsin, releasing free fluorophore via cleavage of a three-component system. A hexapeptide derivative showed exclusive activation by PSA and constitutes a method for tracking PSA activity in vitro. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.08.015
• 作为产物：
  描述：

  N,O-bis-allyloxycarbonyl-L-tyrosine 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 14.0h， 生成 Carbonic acid allyl ester 4-{(S)-2-allyloxycarbonylamino-2-[4-(4-methyl-2-oxo-2H-chromen-7-ylcarbamoyloxymethyl)-phenylcarbamoyl]-ethyl}-phenyl ester
  参考文献：
  名称：

  An image contrast agent selectively activated by prostate specific antigen

  摘要：

  A family of image contrast agent conjugates designed to undergo enzymatic activation has been synthesized. The agents underwent activation both with enzymatically active prostate specific antigen (PSA) and a-chymotrypsin, releasing free fluorophore via cleavage of a three-component system. A hexapeptide derivative showed exclusive activation by PSA and constitutes a method for tracking PSA activity in vitro. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.08.015

文献信息

• Image contrast agents activated by prostate specific antigen (PSA)
  作者：Graham B. Jones、Longfei Xie、Ahmed El-Shafey、Curtis F. Crasto、Glenn J. Bubley、Anthony V. D’Amico

  DOI：10.1016/j.bmcl.2004.04.041

  日期：2004.6

  A family of image contrast agent conjugates designed to undergo enzymatic activation has been synthesized. The agents underwent activation both with enzymatically active prostate specific antigen and alpha-chymotrypsin, releasing free fluorophore via cleavage of a three-component system. (C) 2004 Elsevier Ltd. All rights reserved.