(6S,9aS)-8-[[3-(3-aminophenyl)phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide | 1145676-36-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (6S,9aS)-8-[[3-(3-aminophenyl)phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• CAS: 1145676-36-3
• 化学式: C₃₇H₃₈N₆O₄
• 分子量: 630.747
• InChiKey: ZUHBNGVICHGHBB-HEVIKAOCSA-N

物化性质

• 密度：
  1.37±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  47
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  122
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (6S,9aS)-8-[[3-(3-aminophenyl)phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide 在 甲酸 作用下， 反应 18.0h， 生成 (6S,9aS)-6-(4-hydroxy-benzyl)-2-allyl-N-benzyl-8-((6-carbamoylpyridin-2-yl)methyl)-4,7-dioxo-hexahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS OF REVERSE TURN MIMETICS AND THE USE THEREOF (3)
  [FR] NOUVEAUX COMPOSÉS DE STRUCTURES MIMÉTIQUES DE COUDE INVERSE ET LEUR UTILISATION (3)

  摘要：

  公开号：

  WO2009051397A9
• 作为产物：
  描述：

  2-(((benzylcarbamoyl)amino)(prop-2-en-1-yl)amino)acetic acid 、 2-(4-(aminomethyl)-1H-benzo[d]imidazol-1-yl)acetamide 在 吡啶 、 1-羟基苯并三唑 、 N,N'-二异丙基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 生成 (6S,9aS)-8-[[3-(3-aminophenyl)phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS OF REVERSE TURN MIMETICS AND THE USE THEREOF (3)
  [FR] NOUVEAUX COMPOSÉS DE STRUCTURES MIMÉTIQUES DE COUDE INVERSE ET LEUR UTILISATION (3)

  摘要：

  公开号：

  WO2009051397A9

文献信息

• REVERSE-TURN MIMETICS AND METHOD RELATING THERETO
  申请人：Moon Sung Hwan

  公开号：US20100222303A1

  公开（公告）日：2010-09-02

  Conformationally constrained compounds that mimic the secondary structure of reverse-turn regions of biologically active peptides and proteins as well as their prodrugs are disclosed. Such reverse-turn mimetic structures and prodrugs have utility over a wide range of fields, including use as diagnostic and therapeutic agents. Libraries containing the reverse-turn mimetic structures of this invention are also disclosed as well as methods for screening the same to identify biologically active members. The invention also relates to the use of such compounds and prodrugs for inhibiting or treating disorders modulated by Wnt-signaling pathway, such as cancer, especially colorectal cancer, restenosis associated with angioplasty, polycystic kidney disease, aberrant angiogenesis disease, rheumatoid arthritis disease, tuberous sclerosis complex, Alzheimer's disease, excess hair growth or loss, or ulcerative colitis.

  本发明揭示了限制构象的化合物，其模拟生物活性肽和蛋白质的反转区域的二级结构以及它们的前药。这种反转区域模拟结构和前药在广泛的领域中具有实用性，包括用作诊断和治疗剂。本发明还揭示了包含这种反转区域模拟结构的库以及筛选相同以识别生物活性成员的方法。本发明还涉及使用这种化合物和前药来抑制或治疗由Wnt信号通路调节的疾病，例如癌症，特别是结肠直肠癌，与血管成形术相关的再狭窄，多囊肾病，异常血管生成疾病，类风湿性关节炎疾病，结节性硬化症，阿尔茨海默病，过度生长或脱发，或溃疡性结肠炎。
• NOVEL COMPOUNDS OF REVERSE TURN MIMETICS AND THE USE THEREOF (3)
  申请人：Choongwae Pharma Corporation

  公开号：EP2212330B1

  公开（公告）日：2015-04-08
• NOVEL COMPOUNDS OF REVERSE TURN MIMETICS AND THE USE THEREOF
  申请人：Chung Jae Uk

  公开号：US20100286094A1

  公开（公告）日：2010-11-11

  Conformationally constrained compounds that are novel and mimic the secondary structure of reverse-turn regions of biologically active peptides and proteins and having bicyclic framework are disclosed, as well as their prodrugs. Such reverse-turn mimetic structures and pro-drugs have utility over a wide range of fields, including use as diagnostic and therapeutic agents. The invention also relates to a use of such compounds for the preparation of a medicament for treating or preventing cancer including an acute myeloid leukemia.
• US7671054B1
  申请人：——

  公开号：US7671054B1

  公开（公告）日：2010-03-02
• US8049008B2
  申请人：——

  公开号：US8049008B2

  公开（公告）日：2011-11-01