N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
• 英文别名: (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide
• 化学式: C₂₅H₃₂N₄O₃
• 分子量: 436.554
• InChiKey: VFNWTXUFNNOQHD-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  88.4
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-氯苯并恶唑 在 lithium hydroxide 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
  参考文献：
  名称：

  Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: Heterocyclic P3

  摘要：

  A series of N-alpha-2-benzoxazolyl-alpha-amino acid-(arylaminoethyl)amides were identified as potent, selective, and noncovalent inhibitors of cathepsin S. Structure-activity relationships including strategies for modulating the selectivities among cathepsins S, K, and L, and in vivo pharmacokinetics are discussed. A X-ray structure of compound 3 bound to the active site of cathepsin S is also reported. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.095

文献信息

• Inhibitors of cathepsin S
  申请人：Liu Hong

  公开号：US20050049244A1

  公开（公告）日：2005-03-03

  The present invention provides compounds, compositions and methods for the selective inhibition of cathepsin S. In a preferred aspect, cathepsin S is selectively inhibited in the presence of at least one other cathepsin isozyme. The present invention also provides methods for treating a disease state in a subject by selectively inhibiting cathepsin S.

  本发明提供了一种选择性抑制蛋白酶S的化合物、组合物和方法。在一个优选方面，当至少存在另一种蛋白酶同工酶时，选择性地抑制蛋白酶S。本发明还提供了一种通过选择性抑制蛋白酶S治疗受试者疾病状态的方法。
• INHIBITORS OF CATHEPSIN S
  申请人：Liu Hong

  公开号：US20070123523A1

  公开（公告）日：2007-05-31

  The present invention provides compounds, compositions and methods for the selective inhibition of cathepsin S. In a preferred aspect, cathepsin S is selectively inhibited in the presence of at least one other cathepsin isozyme. The present invention also provides methods for treating a disease state in a subject by selectively inhibiting cathepsin S.

  本发明提供了一种选择性抑制蛋白酶S的化合物、组合物和方法。在一种优选方面，当存在至少一种其他蛋白酶同工酶时，选择性地抑制蛋白酶S。本发明还提供了通过选择性抑制蛋白酶S治疗主体的疾病状态的方法。
• US7173051B2
  申请人：——

  公开号：US7173051B2

  公开（公告）日：2007-02-06
• US7307095B2
  申请人：——

  公开号：US7307095B2

  公开（公告）日：2007-12-11
• [EN] INHIBITORS OF CATHEPSIN S<br/>[FR] INHIBITEURS DE CATHEPSINE S
  申请人：IRM LLC

  公开号：WO2004112709A2

  公开（公告）日：2004-12-29

  The present invention provides compounds, compositions and methods for the selective inhibition of cathepsin S. In a preferred aspect, cathepsin S is selectively inhibited in the presence of at least one other cathepsin isozyme. The present invention also provides methods for treating a disease state in a subject by selectively inhibiting cathepsin S.