2-[(1R,3R)-3-[[(4S,7S)-7-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]acetic acid

• 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: 2-[(1R,3R)-3-[[(4S,7S)-7-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
• 化学式: C₃₂H₃₈N₅O₁₁P
• 分子量: 699.654
• InChiKey: MCKVCJSBHQBMGS-QVXINJLESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  49
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  232
• 氢给体数：
  6
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  (1S,9S)-tert-butyl 9-amino-6,10-dioxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylate 在 N-甲基吗啉 、 三氟乙酸 、 氯甲酸异丁酯 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 2-[(1R,3R)-3-[[(4S,7S)-7-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
  参考文献：
  名称：

  Structure-based design of peptidomimetic antagonists of p56lck SH2 Domain

  摘要：

  Starting from the tetrapeptide Ac-pYEEI-NHMe and using a structure-based approach, we have designed and synthesised a peptidomimetic ligand for p56(lck) SH2 domain containing a conformationally restricted replacement for the two glutamate residues. We have explored replacments for the isoleucine residue in the pY + 3 pocket and thus identified 1-(R)-amino-3-(S)-indane-acetic acid as the most potent replacement. We also report the X-ray crystal structures of two of the antagonists. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00167-1

文献信息

• Structure-based design of peptidomimetic antagonists of p56lck SH2 Domain
  作者：Christopher J. Hobbs、Rino A. Bit、Andrew D. Cansfield、Bill Harris、Christopher H. Hill、Katherine L. Hilyard、Ian R. Kilford、Eric Kitas、Antonin Kroehn、Peter Lovell、David Pole、Paul Rugman、Brad S. Sherborne、Ian E.D. Smith、David R. Vesey、D.Lee Walmsley、David Whittaker、Glyn Williams、Fiona Wilson、David Banner、Allan Surgenor、Neera Borkakoti

  DOI：10.1016/s0960-894x(02)00167-1

  日期：2002.5

  Starting from the tetrapeptide Ac-pYEEI-NHMe and using a structure-based approach, we have designed and synthesised a peptidomimetic ligand for p56(lck) SH2 domain containing a conformationally restricted replacement for the two glutamate residues. We have explored replacments for the isoleucine residue in the pY + 3 pocket and thus identified 1-(R)-amino-3-(S)-indane-acetic acid as the most potent replacement. We also report the X-ray crystal structures of two of the antagonists. (C) 2002 Elsevier Science Ltd. All rights reserved.