3-acetylsulfanyl-2-(4-cyano-phenyl)-propionic acid | 934476-99-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 3-acetylsulfanyl-2-(4-cyano-phenyl)-propionic acid
• CAS: 934476-99-0
• 化学式: C₁₂H₁₁NO₃S
• 分子量: 249.29
• InChiKey: SIQWRGHHJCVMAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.01
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  78.16
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-acetylsulfanyl-2-(4-cyano-phenyl)-propionic acid 在 盐酸 、 氨 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  3-Mercaptopropionic acids as efficacious inhibitors of activated thrombin activatable fibrinolysis inhibitor (TAFIa)

  摘要：

  A novel series of cyclic potent, selective, small molecule, thiol-based inhibitors of activated thrombin activatable fibrinolysis inhibitor (TAFIa) and the crystal structures of TAFIa inhibitors bound to porcine pancreatic carboxypeptidase B are described. Three series of cyclic arginine and lysine mimetic inhibitors vary significantly in their selectivity against other human basic carboxypeptidases, carboxypeptidase N and carboxypeptidase B. (-)2a displays TAFIa IC50 = 3 nM and 600-fold selectivity against CPN. Inhibition of TAFIa with (rac)2a resulted in dose dependent acceleration of human plasma clot lysis in vitro and was efficacious as an adjunct to tPA in an in vivo rabbit jugular vein thrombolysis model.

  DOI：

  10.1016/j.bmcl.2006.11.078
• 作为产物：
  描述：

  ethyl 2-(4-cyanophenyl)propenoate 在 sodium hydroxide 作用下， 以 甲醇 、 氯仿 为溶剂， 生成 3-acetylsulfanyl-2-(4-cyano-phenyl)-propionic acid
  参考文献：
  名称：

  3-Mercaptopropionic acids as efficacious inhibitors of activated thrombin activatable fibrinolysis inhibitor (TAFIa)

  摘要：

  A novel series of cyclic potent, selective, small molecule, thiol-based inhibitors of activated thrombin activatable fibrinolysis inhibitor (TAFIa) and the crystal structures of TAFIa inhibitors bound to porcine pancreatic carboxypeptidase B are described. Three series of cyclic arginine and lysine mimetic inhibitors vary significantly in their selectivity against other human basic carboxypeptidases, carboxypeptidase N and carboxypeptidase B. (-)2a displays TAFIa IC50 = 3 nM and 600-fold selectivity against CPN. Inhibition of TAFIa with (rac)2a resulted in dose dependent acceleration of human plasma clot lysis in vitro and was efficacious as an adjunct to tPA in an in vivo rabbit jugular vein thrombolysis model.

  DOI：

  10.1016/j.bmcl.2006.11.078