| 1325689-13-1

• 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
• CAS: 1325689-13-1
• 化学式: C₃₆H₄₉N₇O₈
• 分子量: 707.827
• InChiKey: YLUACAWBKJSVEI-LJAQVGFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  51.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  186.57
• 氢给体数：
  3.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 、 水 、 chloroamine-T 、 sodium iodide 作用下， 以 甲醇 、 水 为溶剂， 反应 0.33h， 生成 (S)-((3-(1-(2-((2-carboxy-1-phenylethyl)amino)-2-oxoethyl)-1H-1,2,3-triazol-4-yl)propyl)amino)((4-hydroxy-3-iodophenethyl)amino)methaniminium trifluoroacetate
  参考文献：
  名称：

  Radiosynthesis and micro-SPECT analysis of triazole-based RGD integrin ligands as non-peptide molecular imaging probes for angiogenesis

  摘要：

  Taking advantage of click chemistry, we synthesized triazole-containing RGD peptidomimetics capable of binding to alpha(v)beta(3) integrin with diverse potency, and selected I-125-labeled compounds proved to interact in vitro and in vivo with alpha(v)beta(3) integrin expressed by melanoma cells. Two I-125-compounds containing either 2-aminobenzimidazole or 2-aminopyridine groups as the arginine bioisostere with the capacity to selectively bind cells of highly expressing alpha(v)beta(3) melanoma xenografts were found using micro-SPECT imaging studies. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2014.12.065
• 作为产物：
  描述：

  N,N-bis(tert-butoxycarbonyl)-methyl pent-4-yn-1-ylcarbamimidothioate 在 copper(I) iodide triethylphosphite 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Radiosynthesis and micro-SPECT analysis of triazole-based RGD integrin ligands as non-peptide molecular imaging probes for angiogenesis

  摘要：

  Taking advantage of click chemistry, we synthesized triazole-containing RGD peptidomimetics capable of binding to alpha(v)beta(3) integrin with diverse potency, and selected I-125-labeled compounds proved to interact in vitro and in vivo with alpha(v)beta(3) integrin expressed by melanoma cells. Two I-125-compounds containing either 2-aminobenzimidazole or 2-aminopyridine groups as the arginine bioisostere with the capacity to selectively bind cells of highly expressing alpha(v)beta(3) melanoma xenografts were found using micro-SPECT imaging studies. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2014.12.065

文献信息

• [EN] 1,2,3-TRIAZOLE-BASED PEPTIDOMIMETIC INTEGRIN INHIBITORS FOR THE DIAGNOSIS AND THERAPY OF TUMORS<br/>[FR] INHIBITEURS PEPTIDOMIMÉTIQUES DE L'INTÉGRINE À BASE DE 1,2,3 TRIAZOLE POUR LE DIAGNOSTIC ET LE TRAITEMENT DE TUMEURS
  申请人：UNIV FIRENZE

  公开号：WO2011098603A1

  公开（公告）日：2011-08-18

  The present invention refers to the field of chemical compounds bearing a 1,2,3-triazole ring of formula (I) and possessing guanidino and carboxylic groups or their isosteres, their preparation by Cu-catalyzed "click-chemistry", and medical - diagnostic use in pathologies where angiogenesis is altered, for example pathologic conditions of tumor origin, tumor metastasis, osteoporosis, and rheumatoid arthritis.

  本发明涉及具有1,2,3-三唑环的化合物领域，其化学式为(I)，并具有胍基和羧基或其同系物，通过Cu催化的“点击化学”制备，用于在血管生成受损的病理情况中的医疗诊断用途，例如肿瘤来源的病理条件、肿瘤转移、骨质疏松症和类风湿性关节炎。