3-(4-{[6-({(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)-hexyl]oxy}butyl)benzenesulfonamide acetate | 452339-69-4

• 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: 3-(4-{[6-({(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)-hexyl]oxy}butyl)benzenesulfonamide acetate
• 英文别名: 3-(4-{[6-({(2R)-2-Hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexyl]oxy}butyl)benzenesulfonamide acetate；acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide
• CAS: 452339-69-4
• 化学式: C₂H₄O₂*C₂₅H₃₈N₂O₆S
• 分子量: 554.705
• InChiKey: XKFYLGKZHGAFOU-UQIIZPHYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.85
• 重原子数：
  38
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  188
• 氢给体数：
  6
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  3-(4-{[6-({(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)-hexyl]oxy}butyl)benzenesulfonamide acetate 在 氨 作用下， 以 甲醇 为溶剂， 生成 3-(4-{[6-({(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)-phenyl]ethyl}amino)hexyl]oxy}butyl)benzenesulfonamide
  参考文献：
  名称：

  Synthesis and Structure−Activity Relationships of Long-acting β₂ Adrenergic Receptor Agonists Incorporating Arylsulfonamide Groups

  摘要：

  A series of saligenin alkoxyalkylphenylsulfonamide beta(2) adrenoceptor agonists were prepared by reacting a protected saligenin oxazolidinone with alkynyloxyalkyl bromides, followed by Sonogashira reaction, hydrogenation, and deprotection. The meta-substituted primary sulfonamide was more potent than the para and the ortho-analogues. Primary sulfonamides were more potent than the secondary and tertiary analogues. The onset and duration of action in vitro of selected compounds was assessed on isolated superfused guinea pig trachea. Sulfonamide 29b had the best profile of potency, selectivity, onset, and duration of action on both guinea pig trachea and human bronchus. Furthermore, 29b was found to have low oral bioavailability in rat and dog and also to have long duration of action in an in vivo model of bronchodilation. Crystalline salts of 29b were identified that had suitable properties for inhaled administration. A proposed binding mode for 29b to the beta(2)-receptor is presented.

  DOI：

  10.1021/jm801016j
• 作为产物：
  描述：

  3-{4-[(6-{[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino}hexyl)oxy]butyl}benzenesulfonamide 生成 3-(4-{[6-({(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)-hexyl]oxy}butyl)benzenesulfonamide acetate
  参考文献：
  名称：

  J. Med. Chem. 2009, 52, 2280-2288

  摘要：

  DOI：

文献信息

• Novel anti-inflammatory 17.alpha.-heterocyclic-esters of 17.beta.carbothioate androstane derivatives
  申请人：——

  公开号：US20040248867A1

  公开（公告）日：2004-12-09

  There are provided compounds of formula (I) wherein R 1 represents C 1-6 alkyl or C 1-6 haloalkyl; R 2 represents a 4-7 membered non-aromatic ring containing 1-3 heteroatoms selected from O, N and S optionally substituted with one or more methyl, ethyl or halogen groups; R 3 represents hydrogen, methyl (which may be in either the &agr; or &bgr; configuration) or methylene; R 4 and R 5 are the same or different and each represents hydrogen or halogen; and (a) represents a single or a double bond; and salts and solvates thereof; processes for preparing them and their use in therapy. 1

  提供了式（I）的化合物，其中R1代表C1-6烷基或C1-6卤代烷基；R2代表一个含有1-3个异原子（选自O、N和S）的4-7成员非芳香环，可选地被一个或多个甲基、乙基或卤素基取代；R3代表氢、甲基（可以处于α或β构型）或亚甲基；R4和R5相同或不同，每个代表氢或卤素；而（a）代表单键或双键；以及它们的盐和溶剂化物；制备它们的过程以及它们在治疗中的用途。
• Novel anti-inflammatory androstane derivatives
  申请人：Biggadike Keith

  公开号：US20050054622A1

  公开（公告）日：2005-03-10

  There are provided compounds of formula (I) wherein R 1 represents O, S or NH; R 2 represents —C(═O)-aryl or —C(═O)-heteroaryl; R 3 represents hydrogen, methyl (which may be in either the α or β configuration) or methylene; R 4 and R 5 are the same or different and each represents hydrogen or halogen; and represents a single or a double bond; and salts and solvates thereof; process for preparing them, compositions containing them and their use in therapy.

  提供了化合物的公式（I），其中R1代表O，S或NH; R2代表—C（═O）-芳基或—C（═O）-杂环基; R3代表氢，甲基（可以是α或β构型）或亚甲基; R4和R5相同或不同，每个代表氢或卤素; 代表单键或双键; 以及其盐和溶剂化物; 制备它们的过程，含有它们的组合物以及它们在治疗中的用途。
• Anti-inflammatory 17.beta.-carbothioate ester derivatives of androstane with a cyclic ester group in position 17.alpha
  申请人：——

  公开号：US20040171597A1

  公开（公告）日：2004-09-02

  There are provided compound of formula (I) wherein R 1 represents C 1-6 alkyl or C 1-6 haloalkyl; R 2 represents C 3-8 cycloalkyl or C 3-8 cycloalkenyl either of which may optionally be substituted by one or more groups selected from oxo, methyl, methylene and halogen; R 3 represents hydrogen, methyl (which may be in either the &agr; or &bgr; configuration) or methylene; R 4 and R 5 are the same or different and each represents hydrogen or halogen; and (AA) represents a single or a double bond; and solvates thereof, processes for preparing them and their use in therapy. 1

  提供了式（I）的化合物，其中R1代表C1-6烷基或C1-6卤代烷基；R2代表C3-8环烷基或C3-8环烯基，其中任一可以选择性地被氧代、甲基、亚甲基和卤素中的一个或多个基团取代；R3代表氢、甲基（可以在α或β构型中）或亚甲基；R4和R5相同或不同，分别代表氢或卤素；（AA）代表单键或双键；以及其溶剂化物、制备它们的过程和它们在治疗中的用途。
• Phenethanolamine derivatives for treatment of respiratory diseases
  申请人：——

  公开号：US20040180876A1

  公开（公告）日：2004-09-16

  The present invention relates to novel compounds of Formula (I), to a process for their manufacture, to pharmaceutical compositions containing them, and to their use in therapy, in particular their use in the prophylaxis and treatment of respiratory diseases.

  本发明涉及一种新型化合物(I)、其制造方法、包含它们的药物组合物以及它们在治疗中的应用，特别是在呼吸系统疾病的预防和治疗中的应用。
• PHENETHANOLAMINE DERIVATIVES FOR TREATMENT OF RESPIRATORY DISEASES
  申请人：BIGGADIKE Keith

  公开号：US20060287286A1

  公开（公告）日：2006-12-21

  The present invention relates to novel compounds of Formula (I), to a process for their manufacture, to pharmaceutical compositions containing them, and to their use in therapy, in particular their use in the prophylaxis and treatment of respiratory diseases.

  本发明涉及式(I)的新化合物、其制备方法、含有它们的制药组合物以及它们在治疗中的应用，特别是它们在预防和治疗呼吸系统疾病中的应用。