(2S)-N-[2-(t-Butoxycarbonyl)ethyl]-2-[3-(2-hydroxyethyl)-3-phenethylureido]-3-(4-nitrophenyl)propionamide | 245483-45-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (2S)-N-[2-(t-Butoxycarbonyl)ethyl]-2-[3-(2-hydroxyethyl)-3-phenethylureido]-3-(4-nitrophenyl)propionamide
• 英文别名: tert-butyl 3-[[(2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]propanoate
• CAS: 245483-45-8
• 化学式: C₂₇H₃₆N₄O₇
• 分子量: 528.605
• InChiKey: XWHVSYSEEKGLPB-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  38
• 可旋转键数：
  14
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  154
• 氢给体数：
  3
• 氢受体数：
  7

文献信息

• Novel urea derivatives
  申请人：SANTEN PHARMACEUTICAL CO., LTD.

  公开号：US20020198376A1

  公开（公告）日：2002-12-26

  Objects of the present invention are to create compounds having urea structure as basic structure and having a sulfur atom and an amide bond in side chains and to find pharmacological effects thereof, particularly TNF-&agr; production inhibitory effects. The present invention provides compounds represented by the following formula [I] wherein R 1 is H, alkyl, aromatic, R A —CO—, R C —S— or the formula [II]; R 2 , R 3 and R 4 are H, alkyl, alkenyl, cycloalkyl, cycloalkenyl or aromatic; R 5 and R 6 are H, alkyl, alkenyl, cycloalkyl, cycloalkenyl or aromatic; R 5 and R 6 can together form a nonaromatic heterocyclic ring; R7 is H, alkyl, cycloalkyl, hydroxy, mercapto, phenyl, R B —O—, R C —S—, R D —COS—, R E —OCO—, R F —N(R G )— or —CONHOH; and A 1 and A 2 are alkylene. 1

  本发明的目的是创建具有尿素结构作为基本结构并在侧链中具有硫原子和酰胺键的化合物，并发现其药理作用，特别是TNF-α生产抑制作用。本发明提供由以下式子（I）表示的化合物，其中R1为H、烷基、芳香基、RA—CO—、RC—S—或式子（II）；R2、R3和R4为H、烷基、烯基、环烷基、环烯基或芳香基；R5和R6为H、烷基、烯基、环烷基、环烯基或芳香基；R5和R6可以一起形成非芳香杂环；R7为H、烷基、环烷基、羟基、巯基、苯基、RB—O—、RC—S—、RD—COS—、RE—OCO—、RF—N(RG)—或—CONHOH；A1和A2为烷基。
• NOVEL UREA DERIVATIVES
  申请人：SANTEN PHARMACEUTICAL CO., LTD.

  公开号：EP1072591A1

  公开（公告）日：2001-01-31

  Objects of the present invention are to create compounds having urea structure as basic structure and having a sulfur atom and an amide bond in side chains and to find pharmacological effects thereof, particularly TNF-α production inhibitory effects. The present invention provides compounds represented by the following formula [I] wherein R1 is H, alkyl, aromatic, RA-CO-, RC-S- or the formula [II]; R2, R3 and R4 are H, alkyl, alkenyl, cycloalkyl, cycloalkenyl or aromatic; R5 and R6 are H, alkyl, alkenyl, cycloalkyl, cycloalkenyl or aromatic; R5 and R6 can together form a nonaromatic heterocyclic ring; R7 is H, alkyl, cycloalkyl, hydroxy, mercapto, phenyl, RB-O-, RC-S-, RD-COS-, RE-OCO-, RF-N(RG)- or ―CONHOH; and A1 and A2 are alkylene.

  本发明的目的是创造出以脲结构为基本结构、侧链中具有一个硫原子和一个酰胺键的化合物，并发现其药理作用，特别是抑制TNF-α产生的作用。 本发明提供了由下式[I]代表的化合物 其中 R1 是 H、烷基、芳香族、RA-CO-、RC-S- 或式[II]；R2、R3 和 R4 是 H、烷基、烯基、环烷基、环烯基或芳香族；R5 和 R6 是 H、烷基、烯基、环烷基、环烯基或芳香族；R5 和 R6 可共同形成一个非芳香族杂环；R7 是 H、烷基、环烷基、羟基、巯基、苯基、RB-O-、RC-S-、RD-COS-、RE-OCO-、RF-N(RG)- 或 -CONHOH；以及 A1 和 A2 是亚烷基。
• US6492370B1
  申请人：——

  公开号：US6492370B1

  公开（公告）日：2002-12-10
• US6730784B2
  申请人：——

  公开号：US6730784B2

  公开（公告）日：2004-05-04