methyl (2S)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]-2-(tritylamino)propanoate | 441348-02-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: methyl (2S)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]-2-(tritylamino)propanoate
• CAS: 441348-02-3
• 化学式: C₃₉H₃₉N₃O₄
• 分子量: 613.756
• InChiKey: WIXWSCHQUREJKW-BHVANESWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  46
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  88.7
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl (2S)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]-2-(tritylamino)propanoate 在 盐酸 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 为溶剂， 反应 26.0h， 生成 Methyl N-(mesitylsulfonyl)-O-(3'-{[(propylamino)carbonyl]amino}-1,1'-biphenyl-4-yl)-L-serinate
  参考文献：
  名称：

  Biphenyls as potent vitronectin receptor antagonists. Part 2: biphenylalanine ureas

  摘要：

  Vitronectin receptor (alpha(v)beta(3)) antagonism has been implicated in a variety of disease states, like restenosis, osteoporosis and cancer. In this work, we present the development of a novel class of biphenyl vitronectin receptor antagonists. Identified from a focused combinatorial library based on para-bromo phenylalanine, these compounds show nanomolar affinity to the vitronectin receptor and display unprecedented SAR. Their binding mode can be rationalized by computational docking studies using the X-ray structure of alpha(v)beta(3). (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00023-4
• 作为产物：
  描述：

  N-三苯甲基-L-丝氨酸甲酯 在 三乙烯二胺 、 bis-triphenylphosphine-palladium(II) chloride 、 三苯胂 、 caesium carbonate 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 乙二醇二甲醚 、 甲苯 为溶剂， 反应 32.0h， 生成 methyl (2S)-3-[4-[3-(propylcarbamoylamino)phenyl]phenoxy]-2-(tritylamino)propanoate
  参考文献：
  名称：

  Biphenyls as potent vitronectin receptor antagonists. Part 2: biphenylalanine ureas

  摘要：

  Vitronectin receptor (alpha(v)beta(3)) antagonism has been implicated in a variety of disease states, like restenosis, osteoporosis and cancer. In this work, we present the development of a novel class of biphenyl vitronectin receptor antagonists. Identified from a focused combinatorial library based on para-bromo phenylalanine, these compounds show nanomolar affinity to the vitronectin receptor and display unprecedented SAR. Their binding mode can be rationalized by computational docking studies using the X-ray structure of alpha(v)beta(3). (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00023-4

文献信息

• Phenylserine derivatives as integrin antagonists
  申请人：——

  公开号：US20020095050A1

  公开（公告）日：2002-07-18

  The present invention relates to new phenylserine derivatives as integrin antagonists with a broad spectrum of action having, inter alia, antiosteoporotic, antirestenotic, anticarcinogenic and antiatherosclerotic activity. The present invention moreover relates to the preparation of these compounds and their use for the production of medicaments, and also medicaments comprising them.

  本发明涉及新的苯丝氨酸衍生物，作为整合素拮抗剂具有广泛作用谱，包括抗骨质疏松、抗再狭窄、抗癌和抗动脉粥样硬化活性。本发明还涉及这些化合物的制备以及它们用于制备药物的用途，还有包含它们的药物。
• US6545029B2
  申请人：——

  公开号：US6545029B2

  公开（公告）日：2003-04-08