2-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide | 385832-89-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• CAS: 385832-89-3
• 化学式: C₂₆H₁₈F₄N₆O₃S₂
• 分子量: 602.593
• InChiKey: SOMOZKYUYBKOLN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  41
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  170
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  氨基硫脲 、 2-(3-cyanophenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide 在 三氟乙酸 作用下， 以80%的产率得到2-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
  参考文献：
  名称：

  Phenyltriazolinones as potent factor Xa inhibitors

  摘要：

  We have discovered that phenyltriazolinone is a novel and potent P-1 moiety for coagulation factor Xa. X-ray structures of the inhibitors with a phenyltriazolinone in the P-1 position revealed that the side chain of Asp189 has reoriented resulting in a novel S-1 binding pocket which is larger in size to accommodate the phenyltriazolinone P-1 substrate. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.011

文献信息

• Phenyltriazolinones as potent factor Xa inhibitors
  作者：Mimi L. Quan、Donald J.P. Pinto、Karen A. Rossi、Steven Sheriff、Richard S. Alexander、Eugene Amparo、Kevin Kish、Robert M. Knabb、Joseph M. Luettgen、Paul Morin、Angela Smallwood、Francis J. Woerner、Ruth R. Wexler

  DOI：10.1016/j.bmcl.2010.01.011

  日期：2010.2

  We have discovered that phenyltriazolinone is a novel and potent P-1 moiety for coagulation factor Xa. X-ray structures of the inhibitors with a phenyltriazolinone in the P-1 position revealed that the side chain of Asp189 has reoriented resulting in a novel S-1 binding pocket which is larger in size to accommodate the phenyltriazolinone P-1 substrate. (C) 2010 Elsevier Ltd. All rights reserved.