(R)-2-[(S)-3-(Biphenyl-4-yloxy)-1-((S)-6-methylcarbamoyl-tetrahydro-pyridazine-1-carbonyl)-propylamino]-propionic acid benzyl ester | 193814-86-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (R)-2-[(S)-3-(Biphenyl-4-yloxy)-1-((S)-6-methylcarbamoyl-tetrahydro-pyridazine-1-carbonyl)-propylamino]-propionic acid benzyl ester
• CAS: 193814-86-7
• 化学式: C₃₂H₃₈N₄O₅
• 分子量: 558.678
• InChiKey: HDFNFSNOAMRTPX-MGONOCMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.45
• 重原子数：
  41.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  109.0
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (R)-2-[(S)-3-(Biphenyl-4-yloxy)-1-((S)-6-methylcarbamoyl-tetrahydro-pyridazine-1-carbonyl)-propylamino]-propionic acid benzyl ester 在 palladium on activated charcoal 氢气 作用下， 以90%的产率得到(R)-2-[(S)-3-(Biphenyl-4-yloxy)-1-((S)-6-methylcarbamoyl-tetrahydro-pyridazine-1-carbonyl)-propylamino]-propionic acid
  参考文献：
  名称：

  Potent carboxylate inhibitors of stromelysin containing P2′ piperazic acids and P1′ biaryl moeities

  摘要：

  Several carboxylate derivatives with variation at the P1' residue were synthesized and evaluated as stromelysin (MMP-3) inhibitors. Compounds containing a biphenyl moiety at P1' were found to be potent inhibitors of MMP-3. An X-ray crystal structure of the most potent compound, carboxylate 19, revealed an important interaction between the inhibitor's biphenyl and histidine 224 in the S1' pocket of MMP-3. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00308-9
• 作为产物：
  描述：

  (S)-2-((S)-2-tert-Butoxycarbonylamino-4-hydroxy-butyryl)-3-methylcarbamoyl-tetrahydro-pyridazine-1-carboxylic acid benzyl ester 在 palladium on activated charcoal 盐酸 、 氢气 、 N,N-二异丙基乙胺 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 生成 (R)-2-[(S)-3-(Biphenyl-4-yloxy)-1-((S)-6-methylcarbamoyl-tetrahydro-pyridazine-1-carbonyl)-propylamino]-propionic acid benzyl ester
  参考文献：
  名称：

  Potent carboxylate inhibitors of stromelysin containing P2′ piperazic acids and P1′ biaryl moeities

  摘要：

  Several carboxylate derivatives with variation at the P1' residue were synthesized and evaluated as stromelysin (MMP-3) inhibitors. Compounds containing a biphenyl moiety at P1' were found to be potent inhibitors of MMP-3. An X-ray crystal structure of the most potent compound, carboxylate 19, revealed an important interaction between the inhibitor's biphenyl and histidine 224 in the S1' pocket of MMP-3. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00308-9