(Z)-2-((2-(N'-(叔丁氧基羰基)氨基甲脒基)苯并[B]噻吩-4-基)氧基)- | 1209492-89-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (Z)-2-((2-(N'-(叔丁氧基羰基)氨基甲脒基)苯并[B]噻吩-4-基)氧基)-
• 英文名称: Methyl{[2-(N'-{[(2-methyl-2-propanyl)oxy]carbonyl}carbamimidoyl)-1-benzothiophen-4-yl]oxy}(phenyl)acetate
• 英文别名: methyl 2-[[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
• CAS: 1209492-89-6
• 化学式: C₂₃H₂₄N₂O₅S
• 分子量: 440.52
• InChiKey: PXSJQPOFDBWZNE-UHFFFAOYSA-N

物化性质

• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  128
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (Z)-2-((2-(N'-(叔丁氧基羰基)氨基甲脒基)苯并[B]噻吩-4-基)氧基)- 在 水 、 lithium hydroxide 、 溶剂黄146 作用下， 以 四氢呋喃 、 水 为溶剂， 生成
  参考文献：
  名称：

  Structure Based Drug Design: Development of Potent and Selective Factor IXa (FIXa) Inhibitors

  摘要：

  On the basis of our understanding on the binding interactions of the benzothiophene template within the FIXa active site by X-ray crystallography and molecular modeling studies, WC developed our SAR strategy by targeting the 4-position of the template to access the S1 beta and S2-S4 sites. A number of highly selective and potent factor Xa (FXa) and FIXa inhibitors were identified by simple switch of functional groups with conformational changes toward the S2-S4 sites.

  DOI：

  10.1021/jm901476x
• 作为产物：
  描述：

  α-溴苯乙酸甲酯 、 (E)-叔丁基(氨基(4-羟基苯并[B]噻吩-2-基)亚甲基)氨基甲酸酯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以86%的产率得到(Z)-2-((2-(N'-(叔丁氧基羰基)氨基甲脒基)苯并[B]噻吩-4-基)氧基)-
  参考文献：
  名称：

  Structure Based Drug Design: Development of Potent and Selective Factor IXa (FIXa) Inhibitors

  摘要：

  On the basis of our understanding on the binding interactions of the benzothiophene template within the FIXa active site by X-ray crystallography and molecular modeling studies, WC developed our SAR strategy by targeting the 4-position of the template to access the S1 beta and S2-S4 sites. A number of highly selective and potent factor Xa (FXa) and FIXa inhibitors were identified by simple switch of functional groups with conformational changes toward the S2-S4 sites.

  DOI：

  10.1021/jm901476x

文献信息

• Heterocyclic Compounds and Their Use in the Treatment of Cardiovascular Disease
  申请人：Wang Shouming

  公开号：US20090221564A1

  公开（公告）日：2009-09-03

  Heterocyclic compounds of the formula (I) are provided: wherein ring A, ring B, R 1 , R 2 , R 3 , R 4 , Y, m, n and q are as identified herein. R 1 is in particular amidino. The invention further provides particular benzothiophene compounds. Compounds of the invention may be useful as inhibitors of Factor IXa and in the therapy of cardiovascular conditions and diseases, e.g. thrombosis.

  提供公式（I）的杂环化合物：其中环A、环B、R1、R2、R3、R4、Y、m、n和q如本文所述。 R1特别是氨基亚甲基。该发明还提供特定的苯并噻吩化合物。该发明的化合物可能有助于抑制因子IXa并用于心血管疾病和病症的治疗，例如血栓形成。
• WO2007/96362
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] HETEROCYCLIC COMPOUNDS AND THEIR USE IN THE TREATMENT OF CARDIOVASCULAR DISEASE<br/>[FR] COMPOSES HETEROCYCLIQUES ET LEUR UTILISATION DANS LE TRAITEMENT DES MALADIES CARDIOVASCULAIRES
  申请人：TRIGEN LTD

  公开号：WO2007096362A1

  公开（公告）日：2007-08-30

  [EN] Heterocyclic compounds of the formula (I) are provided: wherein ring A, ring B, R¹, R², R³, R⁴, Y, m, n and q are as defined herein. R1 is in particular amidino. The invention further provides particular benzothiophene compounds. Compounds of the invention may be useful as inhibitors of Factor IXa and in the therapy of cardiovascular conditions and diseases, e.g. thrombosis.
  [FR] La présente invention concerne des composés de formule (I) : le cycle A, le cycle B, R¹, R², R³, R⁴, Y, m, n et q étant tels que définis dans le présent document. R1 est plus particulièrement amidino. La présente invention concerne également des composés particuliers de benzothiophène. Les composés de l'invention peuvent être utiles en tant qu'inhibiteurs du facteur IXa ainsi que dans le traitement de troubles et maladies cardiovasculaires, p. ex. la thrombose.
• Structure Based Drug Design: Development of Potent and Selective Factor IXa (FIXa) Inhibitors
  作者：Shouming Wang、Richard Beck、Andrew Burd、Toby Blench、Frederic Marlin、Tenagne Ayele、Stuart Buxton、Claudio Dagostin、Maja Malic、Rina Joshi、John Barry、Mohammed Sajad、Chiming Cheung、Shaheda Shaikh、Suresh Chahwala、Chaman Chander、Christine Baumgartner、Hans-Peter Holthoff、Elizabeth Murray、Michael Blackney、Amanda Giddings

  DOI：10.1021/jm901476x

  日期：2010.2.25

  On the basis of our understanding on the binding interactions of the benzothiophene template within the FIXa active site by X-ray crystallography and molecular modeling studies, WC developed our SAR strategy by targeting the 4-position of the template to access the S1 beta and S2-S4 sites. A number of highly selective and potent factor Xa (FXa) and FIXa inhibitors were identified by simple switch of functional groups with conformational changes toward the S2-S4 sites.