5'-[(2-aminooxyethyl)methylamino]-5'-deoxyadenosine | 112621-39-3

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 5'-脱氧核糖核苷
• 英文名称: 5'-[(2-aminooxyethyl)methylamino]-5'-deoxyadenosine
• 英文别名: 5'-Deoxy-5'-[N-methyl-N-(2-aminooxyethyl) amino]adenosine；(2R,3S,4R,5R)-2-[[2-aminooxyethyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• CAS: 112621-39-3
• 化学式: C₁₃H₂₁N₇O₄
• 分子量: 339.354
• InChiKey: PPIPUCUVJJZYEK-QYVSTXNMSA-N

物化性质

• 沸点：
  681.8±65.0 °C(Predicted)
• 密度：
  1.76±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  158
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  5'-[(2-aminooxyethyl)methylamino]-5'-deoxyadenosine 在 硫酸 作用下， 以 乙醇 、 水 为溶剂， 生成 5'-[(2-aminooxyethyl)methylamino]-5'-deoxyadenosine sulfate
  参考文献：
  名称：

  [EN] 5'-SUBSTITUTED ADENOSYNES, PREPARATION THEREOF AND USE AS INHIBITORS OF S-ADENOSYLMETHIONINE DECARBOXYLASE
  [FR] ADÉNOSYNES SUBSTITUÉES EN 5', PRÉPARATION DE CELLES-CI ET UTILISATION COMME INHIBITEUR DE LA S-ADÉNOSYLMÉTHIONINE DÉCARBOXYLASE

  摘要：

  公开号：

  WO2009018541A8
• 作为产物：
  描述：

  5'-deoxy-2',3'-O-isopropylidene-5'-[(2-phthalimidooxyethyl)methylamino]adenosine 在 硫酸 、 碳酸氢钠 作用下， 以 水 为溶剂， 反应 3.0h， 生成 5'-[(2-aminooxyethyl)methylamino]-5'-deoxyadenosine
  参考文献：
  名称：

  [EN] 5'-SUBSTITUTED ADENOSYNES, PREPARATION THEREOF AND USE AS INHIBITORS OF S-ADENOSYLMETHIONINE DECARBOXYLASE
  [FR] ADÉNOSYNES SUBSTITUÉES EN 5', PRÉPARATION DE CELLES-CI ET UTILISATION COMME INHIBITEUR DE LA S-ADÉNOSYLMÉTHIONINE DÉCARBOXYLASE

  摘要：

  公开号：

  WO2009018541A8

文献信息

• Polyamine-metal chelator conjugates
  申请人：Bergeron J. Raymond

  公开号：US20060211773A1

  公开（公告）日：2006-09-21

  Many metal collators have polar or charged functional groups, which render them difficult to transport across a cell membrane. Polyimide-metal collator conjugates of the invention are compounds comprising a first moiety which is a metal collator and a second moiety which is a polyimide, where the polyimide moiety includes three or more nitrogen atoms which are capable of being positively charged at physiological pH. A sperms-L1 conjugate has been shown to accumulate in L1210 cells several hundred fold more than the unconjugated L1 chelator.

  许多金属配体具有极性或带电的功能基团，这使它们难以穿过细胞膜。本发明的聚酰亚胺-金属配体共轭物是由第一部分为金属配体，第二部分为聚酰亚胺的化合物组成，其中聚酰亚胺部分包含三个或更多的氮原子，在生理pH下能够呈正电荷。已经证明，精子-L1共轭物在L1210细胞中的积累量比未共轭的L1螯合剂高出数百倍。
• Polyamine-Metal Chelator Conjugates
  申请人：Bergeron Raymond

  公开号：US20080096974A2

  公开（公告）日：2008-04-24

  Many metal chelators have polar or charged functional groups, which render them difficult to transport across a cell membrane. Polyamine-metal chelator conjugates of the invention are compounds comprising a first moiety which is a metal chelator and a second moiety which is a polyamine, where the polyamine moiety includes three or more nitrogen atoms which are capable of being positively charged at physiological pH. A spermine-L1 conjugate has been shown to accumulate in L1210 cells several hundred fold more than the unconjugated L1 chelator.

  许多金属螯合剂具有极性或带电的功能基团，这使得它们难以跨越细胞膜。本发明的多胺-金属螯合剂共轭物是化合物，包括第一部分是金属螯合剂，第二部分是多胺，其中多胺部分包括三个或更多的氮原子，在生理pH下能够呈正电荷。已经证明精胺-L1共轭物在L1210细胞中的积累比未共轭的L1螯合剂高出数百倍。
• 5',-SUBSTITUTED ADENOSYNES PREPARATION THEREOF AND USE AS INHIBITORS OF S-ADENOSYLMETHIONINE DECARBOXYLASE
  申请人：Secrist, III John A.

  公开号：US20110009354A1

  公开（公告）日：2011-01-13

  The crystal structure of the complex of S-adenosylmethionine methyl ester with hΛdoMetDC F223A, a mutant where the stacking of the aromatic rings of F7, adenine and F223 would be eliminated. The structure of this mutant with the ester shows that the ligand still maintains a syn conformation aided by pi-pi interactions to F7, hydrogen bonds to the backbone of Glu67, and electrostatic interactions. Several series of AdoMet substrate analogues with a variety of substituents at the 8 position of adenine were synthesized and analyzed for their ability to inhibit hAdoMetDC. To understand these results, virtual modeling of the enzyme inhibitor complexes and the crystal structures of human AdoMetDC with 5′-deoxy-5′-[N-methyl-N-[2-(aminooxy)ethyl]amino-8-methyl]adenosine (MAOEMA) and 5′-deoxy-5′-[N-methyl-N-[4-(aminooxy)butyl]amino-8-ethyl]adenosine (MAOBEA) at the active site have been determined experimentally.

  S-腺苷甲硫氨酸甲酯与hΛdoMetDC F223A复合物的晶体结构已被确定，该突变体中F7、腺嘌呤和F223的芳香环堆叠被消除。该突变体与酯的结构表明，配体仍通过与F7的π-π相互作用、与Glu67骨架的氢键和静电相互作用来维持同构构象。合成了几个AdoMet底物类似物系列，这些类似物在腺嘌呤的8位具有不同的取代基，分析它们抑制hAdoMetDC的能力。为了理解这些结果，通过虚拟建模酶抑制剂复合物和人类AdoMetDC与5'-去氧-5'-[N-甲基-N-[2-(氨氧)乙基]氨基-8-甲基]腺苷(MAOEMA)和5'-去氧-5'-[N-甲基-N-[4-(氨氧)丁基]氨基-8-乙基]腺苷(MAOBEA)在活性位点的晶体结构已被实验确定。
• METHYLGLYOXAL BIS(GUANYL-HYDRAZONE) FOR REGULATING OSTEOPONTIN IN A SUBJECT
  申请人：Pathologica LLC

  公开号：EP3228310A1

  公开（公告）日：2017-10-11

  The present invention provides methods for the regulation of osteopontin activity in a subject as well as for treating or preventing conditions associated with an increased activity of osteopontin activity in a subject.

  本发明提供了调节受试者体内骨化素活性以及治疗或预防与受试者体内骨化素活性增加有关的疾病的方法。
• COMPOSITION FOR ORAL DELIVERY COMPRISING MGBG FOR USE IN TREATING MULTIPLE SCLEROSIS
  申请人：Pathologica LLC

  公开号：EP3473247A1

  公开（公告）日：2019-04-24

  The present invention relates to an oral pharmaceutical composition, comprising methylglyoxal bis(guanylhydrazone) (MGBG) together with at least one oral pharmaceutically acceptable excipient, for use in the treatment or delaying the onset or development of multiple sclerosis when orally administered to a subject.

  本发明涉及一种口服药物组合物，包括甲基乙二醛双（鸟苷腙）（MGBG）和至少一种口服药物可接受赋形剂，用于口服给受试者治疗或延缓多发性硬化症的发作或发展。