{4-[8,8-dimethyl-4-hydroxy-5-oxo-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-phenyl}-acetic acid methyl ester | 856252-30-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: {4-[8,8-dimethyl-4-hydroxy-5-oxo-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-phenyl}-acetic acid methyl ester
• 英文别名: {4-[8,8-Dimethyl-4-hydroxy-5-oxo-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]phenyl}-acetic acid methyl ester；methyl 2-[4-[2-(4-hydroxy-8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]acetate
• CAS: 856252-30-7
• 化学式: C₂₃H₂₂O₄
• 分子量: 362.425
• InChiKey: IVAOHUGBTZPYIY-UHFFFAOYSA-N

物化性质

• 沸点：
  558.2±50.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  {4-[8,8-dimethyl-4-hydroxy-5-oxo-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-phenyl}-acetic acid methyl ester 、 2-[N,正双(三氟甲烷烷磺酰)氨基]-5-氯吡啶 在 4-二甲氨基吡啶 作用下， 以 二氯甲烷 为溶剂， 以91%的产率得到{4-[8,8-dimethyl-5-oxo-4-trifluoromethanesulfonyloxy-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-phenyl}-acetic acid methyl ester
  参考文献：
  名称：

  [EN] Compounds having selective cyrochrome P450RA-1 or selective cytochrome P450RA-2 inhibitory activity and methods of obtaining the same

  摘要：

  公开号：

  WO2005058798A3
• 作为产物：
  描述：

  6-ethynyl-8-hydroxy-4,4-dimethyl-3,4-dihydro-2H-naphthalen-1-one 、 对碘苯乙酸甲酯 、 三乙胺 、 乙酸乙酯 在 碘化亚铜 、 双三苯基磷二氯化钯 作用下， 以 正己烷 为溶剂， 以the title compound was obtained as a yellow oil (2.1 g, 78%)的产率得到{4-[8,8-dimethyl-4-hydroxy-5-oxo-5,6,7,8-tetrahydro-naphthalen-2-ylethynyl]-phenyl}-acetic acid methyl ester
  参考文献：
  名称：

  Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same

  摘要：

  规范书中提供的1到17号化合物，可以特异性地抑制细胞色素P450RAI-1酶或细胞色素P450RAI-2酶。

  公开号：

  US07638648B2

文献信息

• [EN] METHODS FOR TREATING RETINOID RESPONSIVE DISORDERS USING SELECTIVE INHIBITORS OF CYP26A AND CYP26B<br/>[FR] PROCEDES PERMETTANT DE TRAITER DES TROUBLES SENSIBLES AU RETINOIDE AU MOYEN D'INHIBITEURS SELECTIFS DE CYP26A ET DE CYP26B
  申请人：ALLERGAN INC

  公开号：WO2005058301A1

  公开（公告）日：2005-06-30

  The invention provides methods for treating an individual having a retinoid responsive disorder. In one embodiment, a method involves administering to the individual an effective amount of a selective CYP26B inhibitor, the selective CYP26B inhibitor having at least 10-fold selectivity for CYP26B relative to CYP26A. In another embodiment, a method involves administering to the individual an effective amount of a selective CYP26A inhibitor, the selective CYP26A inhibitor having a chemical formula set forth in the specification. The invention further provides screening methods for identifying a selective CYP26A inhibitor or selective CYP26B inhibitor.

  本发明提供了一种治疗患有视黄酸反应性障碍的个体的方法。在一个实施例中，一种方法包括向个体施用有效量的选择性CYP26B抑制剂，所述选择性CYP26B抑制剂相对于CYP26A至少具有10倍的选择性。在另一个实施例中，一种方法包括向个体施用有效量的选择性CYP26A抑制剂，所述选择性CYP26A抑制剂的化学公式如说明书所述。本发明还提供了用于识别选择性CYP26A抑制剂或选择性CYP26B抑制剂的筛选方法。
• Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B
  申请人：Vasudevan Jayasree

  公开号：US20050187298A1

  公开（公告）日：2005-08-25

  The invention provides methods for treating an individual having a retinoid responsive disorder. In one embodiment, a method involves administering to the individual an effective amount of a selective CYP26B inhibitor, the selective CYP26B inhibitor having at least 10-fold selectivity for CYP26B relative to CYP26A. In another embodiment, a method involves administering to the individual an effective amount of a selective CYP26A inhibitor, the selective CYP26A inhibitor having a chemical formula set forth in the specification. The invention further provides screening methods for identifying a selective CYP26A inhibitor or selective CYP26B inhibitor.

  本发明提供了治疗具有视黄醇响应性疾病的个体的方法。在一种实施方式中，该方法涉及向个体施用有效量的选择性CYP26B抑制剂，该选择性CYP26B抑制剂相对于CYP26A具有至少10倍的选择性。在另一种实施方式中，该方法涉及向个体施用有效量的选择性CYP26A抑制剂，该选择性CYP26A抑制剂具有在规范中列出的化学式。本发明还提供了筛选方法，用于识别选择性CYP26A抑制剂或选择性CYP26B抑制剂。
• METHODS FOR TREATING RETINOID RESPONSIVE DISORDERS USING SELECTIVE INHIBITORS OF CYP26A AND CYP26B
  申请人：ALLERGAN, INC.

  公开号：EP1696899A1

  公开（公告）日：2006-09-06
• COMPOUNDS HAVING SELECTIVE CYTOCHROME P450RAI-1 OR SELECTIVE CYTOCHROME P450RAI-2 INHIBITORY ACTIVITY AND METHODS OF OBTAINING THE SAME
  申请人：ALLERGAN, INC.

  公开号：EP1699775A2

  公开（公告）日：2006-09-13
• US7226951B2
  申请人：——

  公开号：US7226951B2

  公开（公告）日：2007-06-05