[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate
• 化学式: C₂₃H₂₁N₃O₄S
• 分子量: 435.5
• InChiKey: UOLBZUUGILISTR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  122
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• PHARMACOPHORES, COMPOUNDS AND METHODS HAVING APPLICATION IN THE TREATMENT OF CANCER THROUGH INHIBITION OF CYP17A1 AND CYP19A1
  申请人：MANGOSUTHU UNIVERSITY OF TECHNOLOGY

  公开号：US20200247794A1

  公开（公告）日：2020-08-06

  The invention provides pharmacophores for use in the design, screening and identification of inhibitors of CYP17A1 and CYP19A1 enzymes. A preferred pharmacophore has a spatial arrangement of atoms as shown in the accompanying FIG. 1 , wherein: ●A represents hydrogen bond acceptors; ●D represents hydrogen bond donors; and ●R represents aromatic rings. Compounds conforming to the preferred pharmacophore are provided for use as medicaments in the treatment of cancer, especially prostate cancer and breast cancer. By way of example, these compounds include N-(4-ethylphenyl)-5-(2-hydroxy-5-methoxybenzoyl)-2-imino-2H-pyran-3-carboxamide and 2-(4-sulfamoylphenoxy) ethyl 2-amino-3-methylbenzoate. Also provided are methods for the treatment of prostate cancer and breast cancer using the compounds of the invention as well as their salts, solvates, hydrates, primary metabolites and prodrugs. Methods of inhibiting CYP17A1 and CYP19A1, and hence of inhibiting androgen activity in a subject, are disclosed. The invention also provides processes for designing, screening and identifying compounds which can inhibit CYP17A1 and CYP19A1.