N-(4-chlorophenyl)-2-[((3-chlorobenzo[b]thien-2-yl)carbonyl)amino]-5-methylbenzamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: N-(4-chlorophenyl)-2-[((3-chlorobenzo[b]thien-2-yl)carbonyl)amino]-5-methylbenzamide
• 英文别名: Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[[(4-chlorophenyl)amino]carbonyl]-4-methylphenyl]-；3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
• 化学式: C₂₃H₁₆Cl₂N₂O₂S
• 分子量: 455.364
• InChiKey: CEOMZCJNXHJBMK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  30
• 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：
  86.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-氯苯并(B)噻吩-2-羧酸 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.83h， 生成 N-(4-chlorophenyl)-2-[((3-chlorobenzo[b]thien-2-yl)carbonyl)amino]-5-methylbenzamide
  参考文献：
  名称：

  Neutral inhibitors of the serine protease factor Xa

  摘要：

  A neutral inhibitor of the serine protease factor Xa was identified via a high throughput screen of a commercial library. The initial lead 1 demonstrated reversible and competitive inhibition kinetics for factor Xa and possessed a high degree of selectivity versus other related serine proteases. Initial modeling efforts and the generation of a series of analogues of 1 are described. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00312-2

文献信息

• Structure–Activity relationships of substituted benzothiophene-anthranilamide factor Xa inhibitors
  作者：Yuo-Ling Chou、David D Davey、Keith A Eagen、Brian D Griedel、Rushad Karanjawala、Gary B Phillips、Karna L Sacchi、Kenneth J Shaw、Shung C Wu、Dao Lentz、Amy M Liang、Lan Trinh、Michael M Morrissey、Monica J Kochanny

  DOI：10.1016/s0960-894x(02)00938-1

  日期：2003.2

  non-amidine factor Xa inhibitor with good selectivity against thrombin and trypsin. A series of modifications of the three aromatic groups of 1 was investigated. Substitution of chlorine or bromine for fluorine on the aniline ring led to the discovery of subnanomolar factor Xa inhibitors. Positions on the anthranilic acid ring that can accommodate further substitution were also identified.

  通过高通量筛选将化合物1鉴定为对凝血酶和胰蛋白酶具有良好选择性的新型有效非non因子Xa抑制剂。研究了1的三个芳族基团的一系列修饰。用氯或溴取代苯胺环上的氟导致发现亚纳摩尔因子Xa抑制剂。还确定了可以适应进一步取代的邻氨基苯甲酸环上的位置。
• Ortho-anthranilamide derivatives as anti-coagulants
  申请人：Berlex Laboratories, Inc.

  公开号：US06140351A1

  公开（公告）日：2000-10-31

  This invention is directed to compounds of formula (III): ##STR1## wherein B, C, D, E, R.sup.1, R.sup.2 and R.sup.3 are disclosed herein. These compounds are disclosed as being useful as anti-coagulants.

  这项发明涉及到化合物的公式（III）：##STR1## 其中B、C、D、E、R.sup.1、R.sup.2和R.sup.3在本文中有披露。这些化合物被披露为抗凝血剂。
• ORTHO-ANTHRANILAMIDE DERIVATIVES AS ANTI-COAGULANTS
  申请人：SCHERING AKTIENGESELLSCHAFT

  公开号：EP1040108B1

  公开（公告）日：2004-02-25
• Fibrin targeted therapeutics
  申请人：McMurry J. Thomas

  公开号：US20070111947A1

  公开（公告）日：2007-05-17

  Fibrin targeted therapeutic agents for the treatment of thromboembolism, infection, and cancer are provided.
• US6140351A
  申请人：——

  公开号：US6140351A

  公开（公告）日：2000-10-31