ethyl 4-(4-hydroxy-3-methoxyphenyl)-2-mercapto-6-methyl-1,4-dihydropyrimidine-5-carboxylate

• 常用名: ethyl 4-(4-hydroxy-3-methoxyphenyl)-2-mercapto-6-methyl-1,4-dihydropyrimidine-5-carboxylate
• 英文名: ethyl 4-(4-hydroxy-3-methoxyphenyl)-2-mercapto-6-methyl-1,4-dihydropyrimidine-5-carboxylate
• CAS号: 5948-75-4
• 分子量: 322.38
• 密度: 1.3±0.1 g/cm3
• 沸点: 462.4±55.0 °C at 760 mmHg
• 分子式: C₁₅H₁₈N₂O₄S
• 熔点: N/A
• 闪点: 233.5±31.5 °C

用途

gp120-IN-1(化合物4e)是一种有效的HIV-1 gp120抑制剂,IC50为2.2µM,CC50为100.90µM。gp120-IN-1具有抗HIV-1活性。gp120-IN-1在SUP-T1细胞中显示出剂量依赖性的细胞毒性。gp120-IN-1显示了对gp120介导的病毒进入细胞的抑制作用【1】。

名称

• 英文名: Ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanyl-1,4-dihydropyrimidine-5-carboxylate

生物活性

• 描述: gp120-IN-1(化合物4e)是一种有效的HIV-1 gp120抑制剂,IC50为2.2µM,CC50为100.90µM。gp120-IN-1具有抗HIV-1活性。gp120-IN-1在SUP-T1细胞中显示出剂量依赖性的细胞毒性。gp120-IN-1显示了对gp120介导的病毒进入细胞的抑制作用【1】。
• 相关类别:
  信号通路 >> 抗感染 >> HIV
  研究领域 >> 炎症/免疫
• 靶点:

  HIV-1:2.2 μM (IC50)

  HIV-1:100.90 μM (CC50)

• 参考文献:

  [1]. Senapathi J, et al. Design, Synthesis, and Antiviral activity of 1,2,3,4-Tetrahydropyrimidine derivatives acting as novel entry inhibitors to target at "Phe43 cavity" of HIV-1 gp120. Bioorg Med Chem. 2021 Dec 15;52:116526.

物理化学性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 462.4±55.0 °C at 760 mmHg
• 分子式: C₁₅H₁₈N₂O₄S
• 分子量: 322.38
• 闪点: 233.5±31.5 °C
• 精确质量: 322.098724
• LogP: 1.88
• InChIKey: PXLULCMFZZNMDQ-UHFFFAOYSA-N
• SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(O)c(OC)c1
• 蒸汽压: 0.0±1.2 mmHg at 25°C
• 折射率: 1.633

英文别名

• Ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
• 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-, ethyl ester
• 5-pyrimidinecarboxylic acid, 1,4-dihydro-4-(4-hydroxy-3-methoxyphenyl)-2-mercapto-6-methyl-, ethyl ester
• 5-pyrimidinecarboxylic acid, 1,6-dihydro-6-(4-hydroxy-3-methoxyphenyl)-2-mercapto-4-methyl-, ethyl ester
• ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Ethyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
• MFCD02331148
• Ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanyl-1,4-dihydropyrimidine-5-carboxylate