苯并(a)芘基-3-硫酸酯 | 61996-71-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 中文名称: 苯并(a)芘基-3-硫酸酯
• 英文名称: Benzo(a)pyrene, 3-hydroxy-, sulfate
• 英文别名: benzo[a]pyren-3-yl hydrogen sulfate
• CAS: 61996-71-2
• 化学式: C₂₀H₁₂O₄S
• 分子量: 348.4
• InChiKey: UDBRORAOPVVTME-UHFFFAOYSA-N

物化性质

• 密度：
  1.568±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72
• 氢给体数：
  1
• 氢受体数：
  4

文献信息

• 4-amino-3-phenylamino-6-phenylpyrazolo[3,4-d]pyrimidine derivatives for use as BCRP inhibitors in therapeutic treatments
  申请人：Dritte Patentportfolio Beteiligungsgesellschaft mbH & Co. KG

  公开号：EP3064207A1

  公开（公告）日：2016-09-07

  The present invention relates to 5-amino-3-phenylamino-6-phenylpyrazolo[3,4-d]pyrimidine derivatives of the general formula I or pharmaceutically acceptable salts or propharmacons thereof for use as BCRP inhibitors, wherein at least one hydrogen atom in at least one of the phenyl groups A and B is substituted by a substituent RH, which has a Hammett constant σp greater than 0.23. For corresponding compounds, surprisingly a particularly high inhibitory activity against BCRP has been discovered which can be exploited for supressing the multidrug resistance modulator BCRP, thus providing an improvement in efficacy of BCRP affected drugs. This has useful implications for cancer and HIV treatment.

  本发明涉及通式 I 的 5-氨基-3-苯基氨基-6-苯基吡唑并[3,4-d]嘧啶衍生物 或其药学上可接受的盐或原药，用作 BCRP 抑制剂，其中至少一个苯基 A 和 B 中的至少一个氢原子被取代基 RH 取代，该取代基的哈米特常数 σp 大于 0.23。对于相应的化合物，令人惊讶的是发现了一种对 BCRP 具有特别高抑制活性的化合物，这种化合物可用于抑制多药耐药性调节剂 BCRP，从而提高受 BCRP 影响的药物的疗效。这对癌症和艾滋病毒的治疗具有重要意义。
• 4-AMINO-3-PHENYLAMINO-6-PHENYLPYRAZOLO[3,4-D]PYRIMIDINE DERIVATIVES FOR USE AS BCRP INHIBITORS IN THERAPEUTIC TREATMENTS
  申请人：SCANDION ONCOLOGY A/S

  公开号：US20180044341A1

  公开（公告）日：2018-02-15

  The present invention relates to 5-amino-3-phenylamino-6-phenylpyrazolo[3,4-d]pyrimidine derivatives of the general formula (I) or pharmaceutically acceptable salts or propharmacons thereof for use as BCRP inhibitors, wherein at least one hydrogen atom in at least one of the phenyl groups A and B is substituted by a substituent R H , which has a Hammett constant σ p greater than 0.23. For corresponding compounds, surprisingly a particularly high inhibitory activity against BCRP has been discovered which can be exploited for suppressing the multidrug resistance modulator BCRP, thus providing an improvement in efficacy of BCRP affected drugs. This has useful implications for cancer and HIV treatment.