(S)-tert-butyl-2,2',2"-(10-(1-(4-(2-hydroxy-2-methyl-3-(4-nitro-3-(trifluoromethyl)phenylamino)-3-oxopropoxy)phenyl)-1,12-dioxo-5,8-dioxa-2,11-diazatridecan-13-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate | 1245370-28-8

• 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: (S)-tert-butyl-2,2',2"-(10-(1-(4-(2-hydroxy-2-methyl-3-(4-nitro-3-(trifluoromethyl)phenylamino)-3-oxopropoxy)phenyl)-1,12-dioxo-5,8-dioxa-2,11-diazatridecan-13-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
• 英文别名: tert-butyl 2-[4-[2-[2-[2-[2-[[4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-3-(trifluoromethyl)anilino]-3-oxopropoxy]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• CAS: 1245370-28-8
• 化学式: C₅₂H₇₉F₃N₈O₁₅
• 分子量: 1113.24
• InChiKey: KCLOHQYATJZGRY-XHIZWQFQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  78
• 可旋转键数：
  29
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  273
• 氢给体数：
  4
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  (S)-tert-butyl-2,2',2"-(10-(1-(4-(2-hydroxy-2-methyl-3-(4-nitro-3-(trifluoromethyl)phenylamino)-3-oxopropoxy)phenyl)-1,12-dioxo-5,8-dioxa-2,11-diazatridecan-13-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate 在 三氟乙酸 作用下， 以 乙腈 为溶剂， 以90%的产率得到(S)-2,2',2"-(10-(1-(4-(2-hydroxy-2-methyl-3-(4-nitro-3-(trifluoromethyl)phenylamino)-3-oxopropoxy)phenyl)-1,12-dioxo-5,8-dioxa-2,11-diazatridecan-13-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
  参考文献：
  名称：

  Toward Development of Targeted Nonsteroidal Antiandrogen-1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid−Gadolinium Complex for Prostate Cancer Diagnostics

  摘要：

  Androgen receptors are present in most advanced prostate cancer specimens, having a critical role in development of this type of cancer. For correct prognosis of patient conditions and treatment monitoring, noninvasive imaging techniques have great advantages over surgical procedures. We developed synthetic methodologies for preparation of novel androgen receptor-targeting agents in an attempt to build a versatile platform for prostate cancer imaging and treatment. The structure of these compounds comprises of a lanthanoid metal ion, gadolinium-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (Gd-DOTA)-based binding fragment and, connected to it by a flexible linker, bicalutamide-derived nonsteroidal antiandrogen moiety. A representative gadolinium complex 15 was evaluated as a magnetic resonance imagine (MRI) agent in C57/b16 male mouse bearing orthotopic TRAMP C2 prostate tumor.

  DOI：

  10.1021/jm100289b
• 作为产物：
  描述：

  (S)-2-(2-(2-(4-(2-hydroxy-2-methyl-3-(4-nitro-3-(trifluoromethyl)phenylamino)-3-oxopropoxy)benzamido)ethoxy)ethoxy)ethanaminium 2,2,2-trifluoroacetate 、 1,4,7,10-四氮杂环十二烷-1,4,7,10-四乙酸三叔丁酯 在 1-羟基苯并三唑 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 生成 (S)-tert-butyl-2,2',2"-(10-(1-(4-(2-hydroxy-2-methyl-3-(4-nitro-3-(trifluoromethyl)phenylamino)-3-oxopropoxy)phenyl)-1,12-dioxo-5,8-dioxa-2,11-diazatridecan-13-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
  参考文献：
  名称：

  Toward Development of Targeted Nonsteroidal Antiandrogen-1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid−Gadolinium Complex for Prostate Cancer Diagnostics

  摘要：

  Androgen receptors are present in most advanced prostate cancer specimens, having a critical role in development of this type of cancer. For correct prognosis of patient conditions and treatment monitoring, noninvasive imaging techniques have great advantages over surgical procedures. We developed synthetic methodologies for preparation of novel androgen receptor-targeting agents in an attempt to build a versatile platform for prostate cancer imaging and treatment. The structure of these compounds comprises of a lanthanoid metal ion, gadolinium-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (Gd-DOTA)-based binding fragment and, connected to it by a flexible linker, bicalutamide-derived nonsteroidal antiandrogen moiety. A representative gadolinium complex 15 was evaluated as a magnetic resonance imagine (MRI) agent in C57/b16 male mouse bearing orthotopic TRAMP C2 prostate tumor.

  DOI：

  10.1021/jm100289b