(2S)-2-[[2-[carboxymethyl-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoyl]amino]acetyl]amino]amino]acetyl]amino]-3-methylbutanoic acid | 958870-13-8

• 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: (2S)-2-[[2-[carboxymethyl-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoyl]amino]acetyl]amino]amino]acetyl]amino]-3-methylbutanoic acid
• CAS: 958870-13-8
• 化学式: C₃₇H₅₀N₁₀O₁₁
• 分子量: 810.864
• InChiKey: LQHZDBUSTUXYTC-BZOSNRPHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.4
• 重原子数：
  58
• 可旋转键数：
  20
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  325
• 氢给体数：
  11
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  、 2-[(9H-fluoren-9-ylmethoxycarbonylamino)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid 、 Fmoc-甘氨酸 、 FMOC-L-精氨酸 、 alkaline earth salt of/the/ methylsulfuric acid 生成 (2S)-2-[[2-[carboxymethyl-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoyl]amino]acetyl]amino]amino]acetyl]amino]-3-methylbutanoic acid
  参考文献：
  名称：

  Design, synthesis and cardioprotective effect of a new class of dual-acting agents: Phenolic tetrahydro-β-carboline RGD peptidomimetic conjugates

  摘要：

  In this study, a new class of phenolic tetrahydro-beta-carboline RGD peptidomimetic conjugates was designed and synthesized. The radical scavenging activities of these newly synthesized compounds 12a-c were evaluated in PC 12 cell survival assays. The NO scavenging activities of these compounds were confirmed in the acetylcholine-induced vasorelaxation assay. Compounds 12a-c were efficacious in a rat arterial thrombosis model, and were active in ADP- or PAF-induced in vitro platelet aggregation assays, which Suggests these compounds also possess anti-thrombotic activity. The beneficial effects of dual-acting agent 12c were demonstrated on the ischemia-reperfusion induced cardiac infarct size and oxidative change in an in vivo rat model. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.08.022

文献信息

• Design, synthesis and cardioprotective effect of a new class of dual-acting agents: Phenolic tetrahydro-β-carboline RGD peptidomimetic conjugates
  作者：Wei Bi、Jianhui Cai、Sanguang Liu、Michèle Baudy-Floc’h、Lanrong Bi

  DOI：10.1016/j.bmc.2007.08.022

  日期：2007.11

  In this study, a new class of phenolic tetrahydro-beta-carboline RGD peptidomimetic conjugates was designed and synthesized. The radical scavenging activities of these newly synthesized compounds 12a-c were evaluated in PC 12 cell survival assays. The NO scavenging activities of these compounds were confirmed in the acetylcholine-induced vasorelaxation assay. Compounds 12a-c were efficacious in a rat arterial thrombosis model, and were active in ADP- or PAF-induced in vitro platelet aggregation assays, which Suggests these compounds also possess anti-thrombotic activity. The beneficial effects of dual-acting agent 12c were demonstrated on the ischemia-reperfusion induced cardiac infarct size and oxidative change in an in vivo rat model. (C) 2007 Elsevier Ltd. All rights reserved.