4-(2-((S)-1-amino-2-phenylethyl)-5-chloro-1H-imidazol-4-yl)-2-fluorobenzonitrile | 872017-94-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(2-((S)-1-amino-2-phenylethyl)-5-chloro-1H-imidazol-4-yl)-2-fluorobenzonitrile
• 英文别名: 4-[2-[(1S)-1-amino-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]-2-fluorobenzonitrile
• CAS: 872017-94-2
• 化学式: C₁₈H₁₄ClFN₄
• 分子量: 340.787
• InChiKey: BJNPMSDJSYHCBB-HNNXBMFYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  78.5
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(2-((S)-1-amino-2-phenylethyl)-5-chloro-1H-imidazol-4-yl)-2-fluorobenzonitrile 、 对硝基苯基氯甲酸酯 、 3-氯苄胺 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 1-[(1S)-1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea
  参考文献：
  名称：

  WO2007/70826

  摘要：

  公开号：

文献信息

• Five-membered heterocycles useful as serine protease inhibitors
  申请人：Hangeland J. Jon

  公开号：US20050282805A1

  公开（公告）日：2005-12-22

  The present invention provides a method for treating a thrombotic or an inflammatory disorder administering to a patient in need thereof a therapeutically effective amount of at least one compound of Formula (I) or Formula (V): or a stereoisomer or pharmaceutically acceptable salt or solvate form thereof, wherein the variables A, L, Z, R 3 , R 4 , R 6 , R 11 , X 1 , X 2 , and X 3 are as defined herein. The compounds of Formula (I) are useful as selective inhibitors of serine protease enzymes of the coagulation cascade and/or contact activation system; for example thrombin, factor Xa, factor XIa, factor IXa, factor VIIa and/or plasma kallikrein. In particular, it relates to compounds that are selective factor XIa inhibitors. This invention also provides compounds within the scope of Formula I and relates to pharmaceutical compositions comprising these compounds.

  本发明提供了一种治疗血栓性或炎症性疾病的方法，即向需要治疗的患者施用至少一种公式（I）或公式（V）化合物的治疗有效量，或其立体异构体或药学上可接受的盐或溶剂形式，其中变量A、L、Z、R3、R4、R6、R11、X1、X2和X3如本文所定义。公式（I）化合物可用作凝血级联和/或接触激活系统中丝氨酸蛋白酶酶的选择性抑制剂；例如凝血酶、Xa因子、XIa因子、IXa因子、VIIa因子和/或血浆激肽。特别是，涉及到选择性因子XIa抑制剂的化合物。本发明还提供了公式I范围内的化合物，并涉及包含这些化合物的制药组合物。
• FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS
  申请人：Hangeland Jon J.

  公开号：US20090036438A1

  公开（公告）日：2009-02-05

  The present invention provides a method for treating a thrombotic or an inflammatory disorder administering to a patient in need thereof a therapeutically effective amount of at least one compound of Formula (I) or Formula (V): or a stereoisomer or pharmaceutically acceptable salt or solvate form thereof, wherein the variables A, L, Z, R 3 , R 4 , R 6 , R 11 , X 1 , X 2 , and X 3 are as defined herein. The compounds of Formula (I) are useful as selective inhibitors of serine protease enzymes of the coagulation cascade and/or contact activation system; for example thrombin, factor Xa, factor XIa, factor IXa, factor VIIa and/or plasma kallikrein. In particular, it relates to compounds that are selective factor XIa inhibitors. This invention also provides compounds within the scope of Formula I and relates to pharmaceutical compositions comprising these compounds.

  本发明提供了一种治疗血栓性或炎症性疾病的方法，该方法向需要治疗的患者施用至少一种公式（I）或公式（V）中的化合物的治疗有效量：或其立体异构体或药学上可接受的盐或溶剂形式，其中变量A、L、Z、R3、R4、R6、R11、X1、X2和X3如本文所定义。公式（I）的化合物可用作凝血级联和/或接触激活系统的丝氨酸蛋白酶酶的选择性抑制剂；例如凝血酶、因子Xa、因子XIa、因子IXa、因子VIIa和/或血浆激肽。特别是，涉及到选择性因子XIa抑制剂的化合物。本发明还提供了公式I范围内的化合物，并涉及包含这些化合物的制药组合物。
• ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS
  申请人：Pinto Donald J.P.

  公开号：US20100022506A1

  公开（公告）日：2010-01-28

  The present invention provides compounds of Formula (I): or a stereoisomer, tautomer, pharmaceutically acceptable salt or solvate form thereof, wherein the variables A, L 1 , M and R 11 are as defined herein. The compounds of Formula (I) are selective inhibitors of serine protease enzymes of the coagulation cascade and/or contact activation system; for example thrombin, factor Xa, factor XIa, factor IXa, factor VIIa and/or plasma kallikrein. In particular, it relates to compounds that are selective factor XIa inhibitors or dual inhibitors of fXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了公式(I)的化合物：或其立体异构体、互变异构体、药学上可接受的盐或溶剂形式，其中变量A、L1、M和R11如本文所定义。公式(I)的化合物是凝血级联反应和/或接触激活系统的丝氨酸蛋白酶酶的选择性抑制剂；例如凝血酶、因子Xa、因子XIa、因子IXa、因子VIIa和/或血浆激肽酶。特别是，涉及到选择性因子XIa抑制剂或fXIa和血浆激肽酶的双重抑制剂的化合物。本发明还涉及包含这些化合物的制药组合物以及使用它们治疗血栓性和/或炎症性疾病的方法。
• US7453002B2
  申请人：——

  公开号：US7453002B2

  公开（公告）日：2008-11-18
• US7626039B2
  申请人：——

  公开号：US7626039B2

  公开（公告）日：2009-12-01