methyl 3-(4-methoxyphenylsulfonamido)-4-methylbenzoate | 432508-65-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 3-(4-methoxyphenylsulfonamido)-4-methylbenzoate
• 英文别名: 3-[[(4-methoxyphenyl)sulfonyl]amino]-4-methylbenzoic acid methyl ester；Methyl 3-(4-methoxybenzenesulfonamido)-4-methylbenzoate；methyl 3-[(4-methoxyphenyl)sulfonylamino]-4-methylbenzoate
• CAS: 432508-65-1
• 化学式: C₁₆H₁₇NO₅S
• 分子量: 335.381
• InChiKey: NXPCCMVUKBCPFJ-UHFFFAOYSA-N

物化性质

• 沸点：
  484.6±55.0 °C(Predicted)
• 密度：
  1.306±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  90.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl 3-(4-methoxyphenylsulfonamido)-4-methylbenzoate 、 碘甲烷 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 4.08h， 生成 methyl 3-(4-methoxy-N-methylphenylsulfonamido)-4-methylbenzoate
  参考文献：
  名称：

  Toluidinesulfonamide Hypoxia-Induced Factor 1 Inhibitors: Alleviating Drug–Drug Interactions through Use of PubChem Data and Comparative Molecular Field Analysis Guided Synthesis

  摘要：

  Inhibitors of hypoxia-inducible factor 1 (HIF-1) represent promising anticancer therapeutics. We have identified a series of potent toluidinesulfonamide HIF-1 inhibitors. However, the series was threatened by a potential liability to inhibit CYP2C9 which could cause dangerous drug drug interactions when being coadministered with other drugs. We used structure activity data from the Pub Chem database to develop a topomer CoMFA model that guided the design of novel sulfonamides with high selectivity for HIF-1 over CYP2C9 inhibition.

  DOI：

  10.1021/jm200272h
• 作为产物：
  描述：

  3-氨基-4-甲基苯甲酸甲酯 、 对甲氧基苯磺酰氯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 methyl 3-(4-methoxyphenylsulfonamido)-4-methylbenzoate
  参考文献：
  名称：

  Toluidinesulfonamide Hypoxia-Induced Factor 1 Inhibitors: Alleviating Drug–Drug Interactions through Use of PubChem Data and Comparative Molecular Field Analysis Guided Synthesis

  摘要：

  Inhibitors of hypoxia-inducible factor 1 (HIF-1) represent promising anticancer therapeutics. We have identified a series of potent toluidinesulfonamide HIF-1 inhibitors. However, the series was threatened by a potential liability to inhibit CYP2C9 which could cause dangerous drug drug interactions when being coadministered with other drugs. We used structure activity data from the Pub Chem database to develop a topomer CoMFA model that guided the design of novel sulfonamides with high selectivity for HIF-1 over CYP2C9 inhibition.

  DOI：

  10.1021/jm200272h

文献信息

• INHIBITORS OF CELL PROLIFERATION AND USES THEREOF
  申请人：Reid George

  公开号：US20110060043A1

  公开（公告）日：2011-03-10

  The present invention provides novel compounds that inhibit cell proliferation and uses of these compounds for treating, ameliorating or preventing diseases, conditions or disorders benefiting from the inhibition hyperproliferation.

  本发明提供了一种新型化合物，可抑制细胞增殖，并利用这些化合物治疗、改善或预防从抑制过度增殖中受益的疾病、病症或障碍。
• [EN] INHIBITORS OF CELL PROLIFERATION AND USES THEREOF<br/>[FR] INHIBITEURS DE PROLIFÉRATION CELLULAIRE ET LEURS UTILISATIONS
  申请人：EUROPEAN MOLECULAR BIOLOGY LAB EMBL

  公开号：WO2009106361A2

  公开（公告）日：2009-09-03

  The present invention provides novel compounds that inhibit cell proliferation and uses of these compounds for treating, ameliorating or preventing diseases, conditions or disorders benefiting from the inhibition hyperproliferation.