5-biphenyl-4-yl-3-methoxy-pentanoic acid tert-butyl ester | 811456-33-4

• 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: 5-biphenyl-4-yl-3-methoxy-pentanoic acid tert-butyl ester
• 英文别名: tert-butyl 3-methoxy-5-(4-phenylphenyl)pentanoate
• CAS: 811456-33-4
• 化学式: C₂₂H₂₈O₃
• 分子量: 340.463
• InChiKey: ZBBNDIWJPNEOKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  25
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-biphenyl-4-yl-3-methoxy-pentanoic acid tert-butyl ester 生成 5-(Biphenyl-4-yl)-3-methoxypentanoic acid
  参考文献：
  名称：

  The identification of β-hydroxy carboxylic acids as selective MMP-12 inhibitors

  摘要：

  A new class of selective MMP-12 inhibitors have been identified via high throughput screening. Crystallization with MMP-12 confirmed the mode of binding and allowed initial optimization to be carried out using classical structure based design.

  DOI：

  10.1016/j.bmcl.2009.07.155
• 作为产物：
  描述：

  、 苯硼酸 生成 5-biphenyl-4-yl-3-methoxy-pentanoic acid tert-butyl ester
  参考文献：
  名称：

  The identification of β-hydroxy carboxylic acids as selective MMP-12 inhibitors

  摘要：

  A new class of selective MMP-12 inhibitors have been identified via high throughput screening. Crystallization with MMP-12 confirmed the mode of binding and allowed initial optimization to be carried out using classical structure based design.

  DOI：

  10.1016/j.bmcl.2009.07.155

文献信息

• [EN] MATRIX METALLOPROTEINASE INHIBITORS<br/>[FR] COMPOSES PRESENTANT UNE EFFICACITE THERAPEUTIQUE
  申请人：GLAXO GROUP LTD

  公开号：WO2004110974A1

  公开（公告）日：2004-12-23

  Compounds of formula (1): Wherein: Q represents an optionally substituted 5- or 6-membered aryl or heteroaryl ring; X represents 0, S, NR5 or CR6 R7; Y represents CHOH, CHSH, NOR8, CNR8 or CNOR8; Z represents a bond, CR10 R11, 0,S,S0,S02, NR10, OCR10R11, CR10R11O or Z, R4 and Q together form an optionally substituted fused tricyclic group; R1, R1’, R3 and R3 each independently represents H, C1-6 alkyl or C1-4 alkylaryl; R2 represents C02 R8, CONR5OR9 or NR5 COR9; R4 represents optionally substituted 5- or 6-membered aryl or heteroaryl; R5 represents H or C1-3 alkyl; R6 and R7 each independently represents H, C1-3 alkyl or halo; R8 represents H or C1-2 alkyl; R9 represents H or C1-3 alkyl; R10 and R11 each independently represents H, C1-6 alkyl or C1-4 alkylaryl; and physiologically functional derivatives thereof, processes for their preparation, pharmaceutical formulations containing them and their use as inhibitors of matrix metal loproteinase enzymes (MMPs) are described.

  式（1）的化合物：其中：Q代表可选择地取代的5-或6-成员芳基或杂芳基环；X代表0、S、NR5或CR6R7；Y代表CHOH、CHSH、NOR8、CNR8或CNOR8；Z代表键、CR10R11、O、S、SO、SO2、NR10、OCR10R11、CR10R11O或Z，R4和Q共同形成可选择地取代的融合三环基团；R1、R1’、R3和R3各自独立地代表H、C1-6烷基或C1-4烷基芳基；R2代表C02R8、CONR5OR9或NR5COR9；R4代表可选择地取代的5-或6-成员芳基或杂芳基；R5代表H或C1-3烷基；R6和R7各自独立地代表H、C1-3烷基或卤素；R8代表H或C1-2烷基；R9代表H或C1-3烷基；R10和R11各自独立地代表H、C1-6烷基或C1-4烷基芳基；以及其生理功能衍生物、其制备方法、含有它们的制药配方和它们作为基质金属蛋白酶酶（MMPs）抑制剂的用途。
• Matrix metalloproteinase inhibitors
  申请人：Gaines Simon

  公开号：US20060160875A1

  公开（公告）日：2006-07-20

  Compounds of formula (I): wherein: Q represents an optionally substituted 5- or 6-membered aryl or heteroaryl ring; X represents O, S, NR 5 or CR 6 R 7 ; Y represents CHOH, CHSH, NOR 8 , CNR 8 or CNOR 8 ; Z represents a bond, CR 10 R 11 , O, S, SO, SO 2 , NR 10 , OCR 10 R 11 , CR 10 R 11 O or Z, R 4 and Q together form an optionally substituted fused tricyclic group; R 1 , R 1′ , R 3 and R 3′ each independently represents H, C 1-6 alkyl or C 1-4 alkylaryl; R 2 represents CO 2 R 8 , CONR 5 OR 9 or NR 5 COR 9 ; R 4 represents optionally substituted 5- or 6-membered aryl or heteroaryl; R 5 represents H or C 1-3 alkyl; R 6 and R 7 each independently represents H, C 1-3 alkyl or halo; R 8 represents H or C 1-2 alkyl; R 9 represents H or C 1-3 alkyl; R 10 and R 11 each independently represents H, C 1-6 alkyl or C 1-4 alkylaryl; and physiologically functional derivatives thereof, processes for their preparation, pharmaceutical formulations containing them and their use as inhibitors of matrix metalloproteinase enzymes (MMPs) are described.

  式(I)的化合物：其中：Q代表可选取代的5-或6-成员芳基或杂芳基环；X代表O、S、NR5或CR6R7；Y代表CHOH、CHSH、NOR8、CNR8或CNOR8；Z代表键、CR10R11、O、S、SO、SO2、NR10、OCR10R11、CR10R11O或Z，R4和Q共同形成可选取代的融合三环基团；R1、R1'、R3和R3'各自独立地代表H、C1-6烷基或C1-4烷基芳基；R2代表CO2R8、CONR5OR9或NR5COR9；R4代表可选取代的5-或6-成员芳基或杂芳基；R5代表H或C1-3烷基；R6和R7各自独立地代表H、C1-3烷基或卤素；R8代表H或C1-2烷基；R9代表H或C1-3烷基；R10和R11各自独立地代表H、C1-6烷基或C1-4烷基芳基；以及其生理功能衍生物、制备过程、含有它们的制药配方和作为基质金属蛋白酶酶（MMPs）抑制剂的用途。
• MATRIX METALLOPROTEINASE INHIBITORS
  申请人：GLAXO GROUP LIMITED

  公开号：EP1654213B1

  公开（公告）日：2007-05-23
• US7250439B2
  申请人：——

  公开号：US7250439B2

  公开（公告）日：2007-07-31
• The identification of β-hydroxy carboxylic acids as selective MMP-12 inhibitors
  作者：Ian P. Holmes、Simon Gaines、Steve P. Watson、Olivier Lorthioir、Adam Walker、Suzanne J. Baddeley、Shane Herbert、Danielle Egan、Máire A. Convery、Onkar M.P. Singh、Jeffrey W. Gross、John M. Strelow、Robert H. Smith、Augustin J. Amour、David Brown、Stephen L. Martin

  DOI：10.1016/j.bmcl.2009.07.155

  日期：2009.10

  A new class of selective MMP-12 inhibitors have been identified via high throughput screening. Crystallization with MMP-12 confirmed the mode of binding and allowed initial optimization to be carried out using classical structure based design.