7-[(1R)-2-({2-[(3-{[2-(2-chlorophenyl)ethyl]amino}propyl)thio]ethyl}amino)-1-hydroxyethyl]-4-hydroxy-1,3-benzothiazol-2(3H)-one | 928628-29-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 7-[(1R)-2-({2-[(3-{[2-(2-chlorophenyl)ethyl]amino}propyl)thio]ethyl}amino)-1-hydroxyethyl]-4-hydroxy-1,3-benzothiazol-2(3H)-one
• 英文别名: 7-[(1R)-2-({2-[(3-{[2-(2-chlorophenyl)ethyl]amino}propyl)thio]ethyl}-amino)-1-hydroxyethyl]-4-hydroxy-1,3-benzothiazol-2(3H)-one；7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• CAS: 928628-29-9
• 化学式: C₂₂H₂₈ClN₃O₃S₂
• 分子量: 482.068
• InChiKey: OSNANICDBBZIMG-IBGZPJMESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  31
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  144
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  7-[(1R)-2-({2-[(3-{[2-(2-chlorophenyl)ethyl]amino}propyl)thio]ethyl}amino)-1-hydroxyethyl]-4-hydroxy-1,3-benzothiazol-2(3H)-one 在 氢溴酸 、 ammonium acetate 作用下， 以 水 、 乙腈 为溶剂， 生成 7-[(1R)-2-({2-[(3-{[2-(2-chlorophenyl)ethyl]amino}propyl)thio]ethyl}amino)-1-hydroxyethyl]-4-hydroxy-1,3-benzothiazol-2(3H)-one diacetate
  参考文献：
  名称：

  WO2008/104790

  摘要：

  公开号：
• 作为产物：
  描述：

  7-[(1R)-2-azido-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one 在 sodium cyanotrihydroborate 、 palladium on carbon 、 氢气 、 溶剂黄146 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 7-[(1R)-2-({2-[(3-{[2-(2-chlorophenyl)ethyl]amino}propyl)thio]ethyl}amino)-1-hydroxyethyl]-4-hydroxy-1,3-benzothiazol-2(3H)-one
  参考文献：
  名称：

  Design-driven LO: The discovery of new ultra long acting dibasic β2-adrenoceptor agonists

  摘要：

  Starting with the molecular scaffold of the DA(2)/beta(2) dual agonist sibenadet ( Viozan (TM)), a number of molecular changes were incorporated, which were designed to increase the potency and selectivity of the target molecule, and improve its pharmacokinetics. Through this process a novel, high potency, full beta(2)-agonist with high selectivity and long duration capable of being dosed once daily has been discovered. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.05.097

文献信息

• Modulators of Cystic Fibrosis Transmembrane Conductance Regulator
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：US20160095858A1

  公开（公告）日：2016-04-07

  The present invention features a compound of formula I: or a pharmaceutically acceptable salt thereof, where R 1 , R 2 , R 3 , W, X, Y, Z, n, o, p, and q are defined herein, for the treatment of CFTR mediated diseases, such as cystic fibrosis. The present invention also features pharmaceutical compositions, method of treating, and kits thereof.

  本发明涉及一种具有以下化学式I的化合物： 或其药用可接受的盐，其中R 1 ，R 2 ，R 3 ，W，X，Y，Z，n，o，p和q在此处定义，用于治疗CFTR介导的疾病，如囊性纤维化。本发明还涉及药物组合物、治疗方法和相关工具包。
• HETEROCYCLIC COMPOUNDS, MEDICAMENTS CONTAINING SAID COMPOUNDS, USE THEREOF AND PROCESSES FOR THE PREPARATION THEREOF
  申请人：HECKEL Armin

  公开号：US20130157981A1

  公开（公告）日：2013-06-20

  The present invention relates to compounds of general formula (I) and the tautomers and the salts thereof, particularly the pharmaceutically acceptable salts thereof with inorganic or organic acids and bases, which have valuable pharmacological properties, particularly an inhibitory effect on epithelial sodium channels, the use thereof for the treatment of diseases, particularly diseases of the lungs and airways.

  本发明涉及一般式（I）的化合物，以及其互变异构体和盐，特别是其与无机或有机酸和碱形成的药用可接受盐，具有有价值的药理特性，特别是对上皮钠通道具有抑制作用，以及其用于治疗疾病，特别是肺部和气道疾病的用途。
• [EN] HETEROCYCLIC COMPOUNDS, MEDICAMENTS CONTAINING SAID COMPOUNDS, USE THEREOF AND PROCESSES FOR THE PREPARATION THEREOF<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES, MÉDICAMENTS CONTENANT LESDITS COMPOSÉS, UTILISATION DE CEUX-CI ET PROCÉDÉS POUR LA PRÉPARATION DE CEUX-CI
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013092674A1

  公开（公告）日：2013-06-27

  The present invention relates to compounds of general formula (I) and the tautomers and the salts thereof, particularly the pharmaceutically acceptable salts thereof with inorganic or organic acids and bases, which have valuable pharmacological properties, particularly an inhibitory effect on epithelial sodium channels, the use thereof for the treatment of diseases, particularly diseases of the lungs and airways.

  本发明涉及一般式(I)的化合物，以及其互变异构体和盐，特别是其与无机或有机酸和碱形成的药用盐，具有有价值的药理特性，特别是对上皮钠通道具有抑制作用，其用于治疗疾病，特别是肺部和气道疾病。
• [EN] MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR<br/>[FR] MODULATEURS DU RÉGULATEUR DE LA CONDUCTANCE TRANSMEMBRANAIRE DE LA FIBROSE KYSTIQUE
  申请人：VERTEX PHARMA

  公开号：WO2017173274A1

  公开（公告）日：2017-10-05

  The present disclosure features a compound of formula I: or a pharmaceutically acceptable salt thereof, where R1, R2, W, X, Z, n, p, and Rings A and B are defined herein, for the treatment of CFTR mediated diseases, such as cystic fibrosis. The present disclosure also features pharmaceutical compositions, method of treating, and kits thereof.

  本公开涉及一种具有化学式I的化合物：或其药用可接受的盐，其中R1、R2、W、X、Z、n、p以及环A和环B在此处被定义，用于治疗CFTR介导的疾病，如囊性纤维化。本公开还涉及药物组合物、治疗方法以及相关工具包。
• BICYCLIC RING SYSTEM SUBSTITUTED AMIDE FUNCTIONALISED PHENOLS AS MEDICAMENTS
  申请人：GIOVANNINI Riccardo

  公开号：US20120329773A1

  公开（公告）日：2012-12-27

  This invention relates to bicyclic ring system substituted amide functionalized phenols of general formula 1, their use as inhibitors of CXCR2 activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of respiratory or gastrointestinal complaints or diseases, inflammatory diseases of the joints, skin, or eyes, diseases of the peripheral or central nervous system or cancers, as well as pharmaceutical compositions which contain these compounds.

  这项发明涉及通式1的双环环系统取代酰胺功能化酚，其用作CXCR2活性抑制剂，含有相同化合物的药物组合物，以及将其用作治疗和/或预防呼吸道或胃肠道疾病、关节、皮肤或眼睛的炎症性疾病、外周或中枢神经系统疾病或癌症的药剂的方法，以及含有这些化合物的药物组合物。