benzhydrylidene-(7-bromomethyl-1-chloro-isoquinolin-6-yl)-amine | 209286-13-5

• 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: benzhydrylidene-(7-bromomethyl-1-chloro-isoquinolin-6-yl)-amine
• 英文别名: 7-(Bromomethyl)-1-chloro-N-(diphenylmethylene)isoquinolin-6-amine；N-[7-(bromomethyl)-1-chloroisoquinolin-6-yl]-1,1-diphenylmethanimine
• CAS: 209286-13-5
• 化学式: C₂₃H₁₆BrClN₂
• 分子量: 435.75
• InChiKey: RBEDYBJZPKTQSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  25.2
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  benzhydrylidene-(7-bromomethyl-1-chloro-isoquinolin-6-yl)-amine 在 盐酸 、 ammonium acetate 、 sodium hydride 、 三乙胺 、 苯酚 作用下， 以 四氢呋喃 、 乙酸乙酯 、 乙腈 为溶剂， 生成 Thieno[3,2-b]pyridin-2-sulfonic acid [1-(1,6-diamino-isoquinolin-7-ylmethyl)-2-oxo-pyrrolidin-3-(S)-yl]amide
  参考文献：
  名称：

  Aminoisoquinolines: Design and synthesis of an orally active benzamidine isostere for the inhibition of factor XA

  摘要：

  The design, synthesis and SAR of sulfonamidopyrrolidinone, fXa inhibitors incorporating a new benzamidine isostere, namely aminoisoquinolines, is described. These inhibitors have higher Caco-2 cell permeability than comparable benzamidines and attain higher levels of exposure upon oral dosing. The most potent member 14b (fXa Ki=6 nM) is selective against other serine proteases of interest (>600 fold). (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00421-7
• 作为产物：
  描述：

  benzhydrylidene-(1-chloro-7-methyl-isoquinolin-6-yl)-amine 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 生成 benzhydrylidene-(7-bromomethyl-1-chloro-isoquinolin-6-yl)-amine
  参考文献：
  名称：

  Aminoisoquinolines: Design and synthesis of an orally active benzamidine isostere for the inhibition of factor XA

  摘要：

  The design, synthesis and SAR of sulfonamidopyrrolidinone, fXa inhibitors incorporating a new benzamidine isostere, namely aminoisoquinolines, is described. These inhibitors have higher Caco-2 cell permeability than comparable benzamidines and attain higher levels of exposure upon oral dosing. The most potent member 14b (fXa Ki=6 nM) is selective against other serine proteases of interest (>600 fold). (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00421-7

文献信息

• Sulfonic acid or sulfonylamino N-(heteroaralkyl)-azaheterocyclylamide compounds
  申请人：——

  公开号：US20020013310A1

  公开（公告）日：2002-01-31

  The compounds of formula I herein exhibit useful pharmacological activity and accordingly are incorporated into pharmaceutical compositions and used in the treatment of patients suffering from certain medical disorders. More specifically, they are inhibitors of the activity of Factor Xa. The present invention is directed to compounds of formula I, compositions containing compounds of formula I, and their use, for treating a patient suffering from, or subject to, a physiological condition which can be ameliorated by the administration of an inhibitor of the activity of Factor Xa.

  本文中的I式化合物表现出有用的药理活性，因此被纳入制药组合物中，并用于治疗患有某些医学疾病的患者。更具体地说，它们是Factor Xa活性的抑制剂。本发明涉及I式化合物、含有I式化合物的组合物以及它们的使用，用于治疗患有或受到生理状况影响的患者，这些状况可以通过给予Factor Xa活性抑制剂的治疗得到改善。
• SULFONIC ACID OR SULFONYLAMINO N-(HETEROARALKYL)-AZAHETEROCYCLYLAMIDE COMPOUNDS
  申请人：Aventis Pharmaceuticals Inc.

  公开号：EP0944386B1

  公开（公告）日：2002-09-18
• EP0944386A4
  申请人：——

  公开号：EP0944386A4

  公开（公告）日：2001-04-11
• EP1086099A4
  申请人：——

  公开号：EP1086099A4

  公开（公告）日：2002-01-02
• US6281227B1
  申请人：——

  公开号：US6281227B1

  公开（公告）日：2001-08-28