3-(1H-benzimidazol-2-yl)-2-(propanoylamino)propanoic acid | 1569316-69-3

• 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: 3-(1H-benzimidazol-2-yl)-2-(propanoylamino)propanoic acid
• CAS: 1569316-69-3
• 化学式: C₁₃H₁₅N₃O₃
• 分子量: 261.28
• InChiKey: PPYOLEXNWOVAKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.08
• 重原子数：
  19.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  95.08
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  rac-(±)-β-benzimidazol-2-ylalanine 在 氯化亚砜 、 (1-cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylaminomorpholinocarbenium hexafluorophosphate 、 三乙胺 、 lithium hydroxide 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成 3-(1H-benzimidazol-2-yl)-2-(propanoylamino)propanoic acid
  参考文献：
  名称：

  Off-Rate Screening (ORS) By Surface Plasmon Resonance. An Efficient Method to Kinetically Sample Hit to Lead Chemical Space from Unpurified Reaction Products

  摘要：

  The dissociation rate constant k(d) (off-rate) is the component of ligand protein binding with the most significant potential to enhance compound potency. Here we provide theoretical and empirical data to show that this parameter can be determined accurately from unpurified reaction products containing designed test compounds. This screening protocol is amenable to parallel chemistry, provides efficiencies of time and materials, and complements existing methodologies for the hit-to-lead phase in fragment-based drug discovery.

  DOI：

  10.1021/jm401848a

文献信息

• Off-Rate Screening (ORS) By Surface Plasmon Resonance. An Efficient Method to Kinetically Sample Hit to Lead Chemical Space from Unpurified Reaction Products
  作者：James B. Murray、Stephen D. Roughley、Natalia Matassova、Paul A. Brough

  DOI：10.1021/jm401848a

  日期：2014.4.10

  The dissociation rate constant k(d) (off-rate) is the component of ligand protein binding with the most significant potential to enhance compound potency. Here we provide theoretical and empirical data to show that this parameter can be determined accurately from unpurified reaction products containing designed test compounds. This screening protocol is amenable to parallel chemistry, provides efficiencies of time and materials, and complements existing methodologies for the hit-to-lead phase in fragment-based drug discovery.