MRS 2483 | 473926-39-5

• 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: MRS 2483
• CAS: 473926-39-5
• 化学式: C₃₉H₄₄N₆O₇S₂
• 分子量: 772.946
• InChiKey: QYFJARILIZFZNC-DHUJRADRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  54.0
• 可旋转键数：
  15.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  172.4
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  MRS 2449 、 MRS 2483 以 N,N-二甲基甲酰胺 为溶剂， 以52%的产率得到[4-[(2S)-3-(4-benzoylpiperazin-1-yl)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] 4-[4-[[4-[4-[(2S)-3-(4-benzoylpiperazin-1-yl)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]sulfonylphenyl]carbamothioylamino]butylcarbamothioylamino]benzenesulfonate
  参考文献：
  名称：

  Synthesis and structure–activity relationship studies of tyrosine-based antagonists at the human P2X7 receptor

  摘要：

  Analogues of the P2X(7) receptor antagonist KN-62, modified at the piperazine and arylsulfonyl groups, were synthesized and assayed at the human P2X(7) receptor for inhibition of BzATP-induced effects, that is, uptake of a fluorescent dye (ethidium bromide) in stably transfected HEK293 cells and IL-1 beta release in differentiated THP-1 cells. Substitution of the arylsulfonyl, moiety with a nitro group increased antagonistic potency relative to methyl substitution, such that compound 21 was slightly more potent than KN-62. Substitution with D-tyrosine in 36 and sterically bulky tyrosyl 3,5-dimethyl groups in 9 enhanced antagonistic potency. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.077
• 作为产物：
  描述：

  MRS 2449 、 四亚甲基二胺 以 二氯甲烷 为溶剂， 以45%的产率得到MRS 2483
  参考文献：
  名称：

  Synthesis and structure–activity relationship studies of tyrosine-based antagonists at the human P2X7 receptor

  摘要：

  Analogues of the P2X(7) receptor antagonist KN-62, modified at the piperazine and arylsulfonyl groups, were synthesized and assayed at the human P2X(7) receptor for inhibition of BzATP-induced effects, that is, uptake of a fluorescent dye (ethidium bromide) in stably transfected HEK293 cells and IL-1 beta release in differentiated THP-1 cells. Substitution of the arylsulfonyl, moiety with a nitro group increased antagonistic potency relative to methyl substitution, such that compound 21 was slightly more potent than KN-62. Substitution with D-tyrosine in 36 and sterically bulky tyrosyl 3,5-dimethyl groups in 9 enhanced antagonistic potency. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.077