2-(2-(Biphenyl-4-yl)ethylsulfinyl)acetic acid | 1194303-76-8

• 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: 2-(2-(Biphenyl-4-yl)ethylsulfinyl)acetic acid
• 英文别名: 2-[2-(4-phenylphenyl)ethylsulfinyl]acetic acid
• CAS: 1194303-76-8
• 化学式: C₁₆H₁₆O₃S
• 分子量: 288.367
• InChiKey: JPUWBNMOSGBVRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  20
• 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：
  73.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(2-(Biphenyl-4-yl)ethylsulfinyl)acetic acid 在 间氯过氧苯甲酸 作用下， 生成 2-(2-(Biphenyl-4-yl)ethylsulfonyl)acetic 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：

  2-(2-(Biphenyl-4-yl)ethylthio)acetic acid 在 间氯过氧苯甲酸 作用下， 生成 2-(2-(Biphenyl-4-yl)ethylsulfinyl)acetic 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

文献信息

• 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.