2-[(4-Iodo-benzyl)-methoxy-phosphinoylmethyl]-4-phenyl-butyric acid benzyl ester | 582311-67-9

• 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-[(4-Iodo-benzyl)-methoxy-phosphinoylmethyl]-4-phenyl-butyric acid benzyl ester
• CAS: 582311-67-9
• 化学式: C₂₆H₂₈IO₄P
• 分子量: 562.384
• InChiKey: YOIZUCXDNKWSDC-UHFFFAOYSA-N

物化性质

• 沸点：
  619.0±65.0 °C(Predicted)
• 密度：
  1.408±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.71
• 重原子数：
  32.0
• 可旋转键数：
  11.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-[(4-Iodo-benzyl)-methoxy-phosphinoylmethyl]-4-phenyl-butyric acid benzyl ester 在 钯 三(2-呋喃基)膦 、 氢气 、 钯 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Phosphinic acid-based MMP-13 inhibitors that spare MMP-1 and MMP-3

  摘要：

  Phosphinic acid-based inhibitors of MMP-13 have been investigated with the aim of identifying potent inhibitors with high selectivity versus MMP-1. Independent variation of the substituents on a P-1' phenethyl group and a P-2 benzyl group improved potencies in both cases around 3-fold over the unsubstituted parent. Combining improved P-1' and P-2 groups into a single molecule gave an inhibitor with a 4.5 nM IC50 against MMP-13 and which is 270-fold selective over MMP-1. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00413-x
• 作为产物：
  描述：

  4-碘苄基溴 在 bis(trimethylsilyl)phosphine 作用下， 生成 2-[(4-Iodo-benzyl)-methoxy-phosphinoylmethyl]-4-phenyl-butyric acid benzyl ester
  参考文献：
  名称：

  Phosphinic acid-based MMP-13 inhibitors that spare MMP-1 and MMP-3

  摘要：

  Phosphinic acid-based inhibitors of MMP-13 have been investigated with the aim of identifying potent inhibitors with high selectivity versus MMP-1. Independent variation of the substituents on a P-1' phenethyl group and a P-2 benzyl group improved potencies in both cases around 3-fold over the unsubstituted parent. Combining improved P-1' and P-2 groups into a single molecule gave an inhibitor with a 4.5 nM IC50 against MMP-13 and which is 270-fold selective over MMP-1. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00413-x