3-(2-{[5-(3-Benzyl-ureido)-thiophene-3-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid

• 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: 3-(2-{[5-(3-Benzyl-ureido)-thiophene-3-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
• 英文别名: 3-[[2-[[5-(benzylcarbamoylamino)thiophene-3-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
• 化学式: C₂₃H₂₃N₅O₅S
• 分子量: 481.532
• InChiKey: GITHMVUAHBUYNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  34
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  178
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-硝基噻吩-3-羧酸 在 lithium hydroxide 、 氯化亚砜 、 铁粉 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 生成 3-(2-{[5-(3-Benzyl-ureido)-thiophene-3-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
  参考文献：
  名称：

  Synthesis of highly potent and selective hetaryl ureas as integrin αVβ3-Receptor antagonists

  摘要：

  Solid-phase synthesis and SAR of integrin alpha(v)beta(3)-receptor antagonists containing a urea moiety as non-basic guanidine mimetic are described. The most potent compounds exhibited IC50 values towards alpha(v)beta(3) in the nanomolar range and high selectivity versus related integrins like alpha(11b)beta(3). For selected examples efficacy in functional cellular assays is demonstrated. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00161-0

文献信息

• Synthesis of highly potent and selective hetaryl ureas as integrin αVβ3-Receptor antagonists
  作者：Udo E.W. Lange、Gisela Backfisch、Jürgen Delzer、Hervé Geneste、Claudia Graef、Wilfried Hornberger、Andreas Kling、Arnulf Lauterbach、Thomas Subkowski、Christian Zechel

  DOI：10.1016/s0960-894x(02)00161-0

  日期：2002.5

  Solid-phase synthesis and SAR of integrin alpha(v)beta(3)-receptor antagonists containing a urea moiety as non-basic guanidine mimetic are described. The most potent compounds exhibited IC50 values towards alpha(v)beta(3) in the nanomolar range and high selectivity versus related integrins like alpha(11b)beta(3). For selected examples efficacy in functional cellular assays is demonstrated. (C) 2002 Elsevier Science Ltd. All rights reserved.