3-(3,4-Dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]oxypropanoic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 3-(3,4-Dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]oxypropanoic acid
• 英文别名: 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]oxypropanoic acid
• 化学式: C₁₈H₁₈O₉
• 分子量: 378.3
• InChiKey: VTSYCUCOACFUEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  165
• 氢给体数：
  6
• 氢受体数：
  9

文献信息

• Method for identifying modulators of BCRP/ABCG2-mediated ATP release and use of said modulators for treating diseases
  申请人：Energeia Biosciences

  公开号：EP2829880A1

  公开（公告）日：2015-01-28

  The present invention belongs to the field of pharmaceutical industry and relates to an in vitro method for identifying test compounds which are capable of modulating adenosine triphosphate (ATP) release from cells by inhibiting or stimulating the Adenosine triphosphate-Binding Cassette Transporter (ABC Transporter) Breast Cancer Resistance Protein (BCRP; ABCG2)-mediated transport of ATP. The invention further relates to compounds having the above capability for treating specific diseases.

  本发明属于制药工业领域，涉及一种体外方法，用于鉴定能够通过抑制或刺激三磷酸腺苷结合盒转运体（ABC转运体）乳腺癌抗性蛋白（BCRP；ABCG2）介导的ATP转运来调节细胞中三磷酸腺苷（ATP）释放的试验化合物。本发明进一步涉及具有上述能力的化合物，用于治疗特定疾病。