(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-yl-benzoylamino)-butyric acid methyl ester | 193153-05-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-yl-benzoylamino)-butyric acid methyl ester
• 英文别名: methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate
• CAS: 193153-05-8
• 化学式: C₂₅H₂₆N₄O₃
• 分子量: 430.506
• InChiKey: JZCHSDMDWRLIOG-OPAMFIHVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  118
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  [R-(R,R)]-a-(1-氨乙基)-3-氰基-苯丙酸甲酯 在 盐酸 、 甲醇 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 二异丙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-yl-benzoylamino)-butyric acid methyl ester
  参考文献：
  名称：

  Optimization of the β-Aminoester class of factor Xa inhibitors. part 2: Identification of FXV673 as a potent and selective inhibitor with excellent In vivo anticoagulant activity

  摘要：

  Further optimization of the beta-aminoester class of factor Xa (fXa) inhibitors is described culminating in the identification of 9c (FXV673), a potent and selective factor Xa inhibitor with excellent in vivo anticoagulant activity. An X-ray structure of FXV673 bound to human fXa is also presented. Based on its selectivity, potent in vivo activity and favorable pre-clinical safety profile, FXV673 was selected for further development and is currently undergoing clinical trials. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00213-5

文献信息

• Optimization of the β-Aminoester class of factor Xa inhibitors. part 2: Identification of FXV673 as a potent and selective inhibitor with excellent In vivo anticoagulant activity
  作者：Kevin R Guertin、Charles J Gardner、Scott I Klein、Allison L Zulli、Mark Czekaj、Yong Gong、Alfred P Spada、Daniel L Cheney、Sebastian Maignan、Jean-Pierre Guilloteau、Karen D Brown、Dennis J Colussi、Valeria Chu、Christopher L Heran、Suzanne R Morgan、Ross G Bentley、Christopher T Dunwiddie、Robert J Leadley、Henry W Pauls

  DOI：10.1016/s0960-894x(02)00213-5

  日期：2002.6

  Further optimization of the beta-aminoester class of factor Xa (fXa) inhibitors is described culminating in the identification of 9c (FXV673), a potent and selective factor Xa inhibitor with excellent in vivo anticoagulant activity. An X-ray structure of FXV673 bound to human fXa is also presented. Based on its selectivity, potent in vivo activity and favorable pre-clinical safety profile, FXV673 was selected for further development and is currently undergoing clinical trials. (C) 2002 Elsevier Science Ltd. All rights reserved.