2-Benzamido-5,5,5-trifluoro-4-methylpent-2-enoic acid | 81619-01-4

• 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-Benzamido-5,5,5-trifluoro-4-methylpent-2-enoic acid
• CAS: 81619-01-4
• 化学式: C₁₃H₁₂F₃NO₃
• 分子量: 287.238
• InChiKey: ZJOZRJZFDDCQJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  乙醇 、 2-Benzamido-5,5,5-trifluoro-4-methylpent-2-enoic acid 在 sodium ethanolate 作用下， 生成
  参考文献：
  名称：

  The discovery of odanacatib (MK-0822), a selective inhibitor of cathepsin K

  摘要：

  Odanacatib is a potent, selective, and neutral cathepsin K inhibitor which was developed to address the metabolic liabilities of the Cat K inhibitor L-873724. Substituting P1 and modifying the P2 side chain led to a metabolically robust inhibitor with a long half-life in preclinical species. Odanacatib was more selective in whole cell assays than the published Cat K inhibitors balicatib and relacatib. Evaluation in dermal fibroblast culture showed minimal intracellular collagen accumulation relative to less selective Cat K inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.12.047
• 作为产物：
  描述：

  马尿酸 、 2-(三氟甲基)丙醛 在 palladium diacetate 乙酸酐 作用下， 生成 2-Benzamido-5,5,5-trifluoro-4-methylpent-2-enoic acid
  参考文献：
  名称：

  The discovery of odanacatib (MK-0822), a selective inhibitor of cathepsin K

  摘要：

  Odanacatib is a potent, selective, and neutral cathepsin K inhibitor which was developed to address the metabolic liabilities of the Cat K inhibitor L-873724. Substituting P1 and modifying the P2 side chain led to a metabolically robust inhibitor with a long half-life in preclinical species. Odanacatib was more selective in whole cell assays than the published Cat K inhibitors balicatib and relacatib. Evaluation in dermal fibroblast culture showed minimal intracellular collagen accumulation relative to less selective Cat K inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.12.047

文献信息

• The discovery of odanacatib (MK-0822), a selective inhibitor of cathepsin K
  作者：Jacques Yves Gauthier、Nathalie Chauret、Wanda Cromlish、Sylvie Desmarais、Le T. Duong、Jean-Pierre Falgueyret、Donald B. Kimmel、Sonia Lamontagne、Serge Léger、Tammy LeRiche、Chun Sing Li、Frédéric Massé、Daniel J. McKay、Deborah A. Nicoll-Griffith、Renata M. Oballa、James T. Palmer、M. David Percival、Denis Riendeau、Joel Robichaud、Gideon A. Rodan、Sevgi B. Rodan、Carmai Seto、Michel Thérien、Vouy-Linh Truong、Michael C. Venuti、Gregg Wesolowski、Robert N. Young、Robert Zamboni、W. Cameron Black

  DOI：10.1016/j.bmcl.2007.12.047

  日期：2008.2

  Odanacatib is a potent, selective, and neutral cathepsin K inhibitor which was developed to address the metabolic liabilities of the Cat K inhibitor L-873724. Substituting P1 and modifying the P2 side chain led to a metabolically robust inhibitor with a long half-life in preclinical species. Odanacatib was more selective in whole cell assays than the published Cat K inhibitors balicatib and relacatib. Evaluation in dermal fibroblast culture showed minimal intracellular collagen accumulation relative to less selective Cat K inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.