methyl ((7-((methoxycarbonyl)amino)dibenzo[b,d]furan-3-yl)sulfonyl)-L-valinate | 1140633-06-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: methyl ((7-((methoxycarbonyl)amino)dibenzo[b,d]furan-3-yl)sulfonyl)-L-valinate
• CAS: 1140633-06-2
• 化学式: C₂₀H₂₂N₂O₇S
• 分子量: 434.47
• InChiKey: MGJKZDBETINSPQ-SFHVURJKSA-N

物化性质

• 密度：
  1.369±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.24
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  123.94
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  methyl ((7-((methoxycarbonyl)amino)dibenzo[b,d]furan-3-yl)sulfonyl)-L-valinate 在 盐酸 、 水 、 溶剂黄146 作用下， 生成 (S)-2-(7-(methoxycarbonylamino)dibenzo[b,d]furan-3-sulfonamido)-3-methylbutanoic acid
  参考文献：
  名称：

  A Selective Matrix Metalloprotease 12 Inhibitor for Potential Treatment of Chronic Obstructive Pulmonary Disease (COPD): Discovery of (S)-2-(8-(Methoxycarbonylamino)dibenzo[b,d]furan-3-sulfonamido)-3-methylbutanoic acid (MMP408)

  摘要：

  Matrix metalloprotease 12 plays a significant role in airway inflammation and remodeling. Increased expression and production of MMP-12 have-been found in the lung of human COPD patients. MMP408 (14), a potent and selective MMP-12 inhibitor, was derived from a potent matrix metalloprotease 2 and 13 inhibitor via lead optimization and has good physical properties and bioavailability. The compound blocks rhMMP-12-induced lung inflammation in a mouse model and was advanced for further development for the treatment of COPD.

  DOI：

  10.1021/jm900093d
• 作为产物：
  描述：

  (S)-methyl 2-(7-aminodibenzo[b,d]furan-3-sulfonamido)-3-methylbutanoate 、 氯甲酸甲酯 生成 methyl ((7-((methoxycarbonyl)amino)dibenzo[b,d]furan-3-yl)sulfonyl)-L-valinate
  参考文献：
  名称：

  A Selective Matrix Metalloprotease 12 Inhibitor for Potential Treatment of Chronic Obstructive Pulmonary Disease (COPD): Discovery of (S)-2-(8-(Methoxycarbonylamino)dibenzo[b,d]furan-3-sulfonamido)-3-methylbutanoic acid (MMP408)

  摘要：

  Matrix metalloprotease 12 plays a significant role in airway inflammation and remodeling. Increased expression and production of MMP-12 have-been found in the lung of human COPD patients. MMP408 (14), a potent and selective MMP-12 inhibitor, was derived from a potent matrix metalloprotease 2 and 13 inhibitor via lead optimization and has good physical properties and bioavailability. The compound blocks rhMMP-12-induced lung inflammation in a mouse model and was advanced for further development for the treatment of COPD.

  DOI：

  10.1021/jm900093d