4-(甲基亚硝胺)-1-(3-吡啶基)-1-丁酮-N-氧化物 | 76014-82-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-(甲基亚硝胺)-1-(3-吡啶基)-1-丁酮-N-氧化物
• 中文别名: 4-(甲基亚硝基氨基)-1-(3-吡啶基-N-氧化物)-1-丁酮
• 英文名称: 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone
• 英文别名: N-methyl-N-[4-(1-oxidopyridin-1-ium-3-yl)-4-oxobutyl]nitrous amide
• CAS: 76014-82-9
• 化学式: C10H13N3O3
• 分子量: 223.23
• InChiKey: KRRWRVSPMYAJPF-UHFFFAOYSA-N

物化性质

• 熔点：
  102-104°C
• 沸点：
  532.5±30.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  75.2
• 氢给体数：
  0
• 氢受体数：
  5

ADMET

代谢

NNK-N-氧化物是4-(甲基硝基氨基)-1-(3-吡啶基)-1-丁酮(NNK)的一个已知的第三手烟雾代谢物。

NNK-N-Oxide is a known thirdhand smoke metabolite of 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK).

来源:NORMAN Suspect List Exchange

文献信息

• Antibodies against 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone and metabolites thereof
  申请人：Muller, Claude P.

  公开号：EP2016954A1

  公开（公告）日：2009-01-21

  The present invention relates to compounds, methods for their preparation, conjugates obtainable by coupling the compounds to immunogenic carriers, pharmaceutical compositions comprising the conjugates, the use of the conjugates for treating and/or preventing disorders associated with tobacco specific nitrosamine exposure, methods for the preparation of the conjugates, antibodies which can be obtained using the conjugates, a method for the preparation of the antibodies and a method of detecting 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), a metabolite or an adduct comprising a pyridyloxobutyl group derived from NNK, wherein the antibodies are employed. The present invention also relates to a method of detecting antibodies specific for NNK, non-detoxified metabolites or the above adducts thereof, wherein the conjugates are employed.

  本发明涉及化合物、其制备方法、通过将化合物偶联到免疫原载体而获得的结合物、包含所述结合物的药物组合物、利用所述结合物治疗和/或预防与烟草特异性亚硝胺暴露相关的疾病的方法、制备所述结合物的方法、利用所述结合物获得的抗体、制备抗体的方法以及检测4-（亚硝基）-1-（3-吡啶基）-1-丁酮（NNK）、来自NNK的含有吡啶氧丁基基团的代谢物或加合物的方法，其中所述抗体被使用。本发明还涉及一种检测特异于NNK、未脱毒代谢物或上述加合物的抗体的方法，其中使用所述结合物。
• Compositions and methods for treating nasal and paranasal mucosa diseases with nicotinic acetylcholine receptor agonists
  申请人：Solis Herrera Arturo

  公开号：US10639300B2

  公开（公告）日：2020-05-05

  Methods of treating and preventing conditions of a nasal or paranasal mucous membrane are described. The methods include administering a pharmaceutical composition including a nicotinic acetylcholine receptor (nAChR) agonist, such as (S)-(1-methyl-2-pyrrolidinyl)-pyridine, or a pharmaceutically acceptable salt, analog, precursor or derivative thereof. The methods can be used to treat a wide variety of conditions of the nasal or paranasal mucous membrane, such as nasal congestion and nose bleeds.

  本文描述了治疗和预防鼻腔或副鼻腔粘膜疾病的方法。这些方法包括施用药物组合物，其中包括烟碱乙酰胆碱受体（nAChR）激动剂，如(S)-(1-甲基-2-吡咯烷基)-吡啶，或其药学上可接受的盐、类似物、前体或衍生物。这些方法可用于治疗鼻腔或副鼻黏膜的各种疾病，如鼻塞和鼻出血。
• COMPOSITIONS AND METHODS FOR TREATING NASAL AND PARANASAL MUCOSA DISEASES WITH NICOTINIC ACETYLCHOLINE RECEPTOR AGONISTS
  申请人：SOLIS HERRERA Arturo

  公开号：US20190111038A1

  公开（公告）日：2019-04-18

  Methods of treating and preventing conditions of a nasal or paranasal mucous membrane are described. The methods include administering a pharmaceutical composition including a nicotinic acetylcholine receptor (nAChR) agonist, such as (S)-(1-methyl-2-pyrrolidinyl)-pyridine, or a pharmaceutically acceptable salt, analog, precursor or derivative thereof. The methods can be used to treat a wide variety of conditions of the nasal or paranasal mucous membrane, such as nasal congestion and nose bleeds.
• [EN] ANTIBODIES AGAINST 4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE AND METABOLITES THEREOF<br/>[FR] ANTICORPS DIRIGÉS CONTRE LA 4-(MÉTHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE ET LEURS MÉTABOLITES
  申请人：CT DE RECH PUBLIQUE SANTE

  公开号：WO2009010296A2

  公开（公告）日：2009-01-22

  The present invention relates to compounds, methods for their preparation, conjugates obtainable by coupling the compounds to immunogenic carriers, pharmaceutical compositions comprising the conjugates, the use of the conjugates for treating and/or preventing disorders associated with tobacco specific nitrosamine exposure, methods for the preparation of the conjugates, antibodies which can be obtained using the conjugates, a method for the preparation of the antibodies and a method of detecting 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), a metabolite or an adduct comprising a pyridyloxobutyl group derived from NNK, wherein the antibodies are employed. The present invention also relates to a method of detecting antibodies specific for NNK, non-detoxified metabolites or the above adducts thereof, wherein the conjugates are employed.