卷曲霉素IIA | 62639-89-8

• 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
• 中文名称: 卷曲霉素IIA
• 英文名称: [(3S,9S,12S,15S)-15-Amino-9-aminomethyl-12-hydroxymethyl-3-((R)-2-imino-hexahydro-pyrimidin-4-yl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaaza-cyclohexadec-(6Z)-ylidenemethyl]-urea
• 英文别名: Capreomycin IIA；[(Z)-[(3S,9S,12S,15S)-15-amino-9-(aminomethyl)-3-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea
• CAS: 62639-89-8
• 化学式: C₁₉H₃₂N₁₂O₇
• 分子量: 540.539
• InChiKey: XFGCTBYTRMLWCB-MRSVHRRQSA-N

物化性质

• 密度：
  1.88±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -6.3
• 重原子数：
  38
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  323
• 氢给体数：
  12
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  (3-Cyclopentyl-phenyl)-urea 、 卷曲霉素IIA 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 4.0h， 生成 1-[(3S,9S,12S,15S)-15-Amino-9-aminomethyl-12-hydroxymethyl-3-((R)-2-imino-hexahydro-pyrimidin-4-yl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaaza-cyclohexadec-(6Z)-ylidenemethyl]-3-(3-cyclopentyl-phenyl)-urea
  参考文献：
  名称：

  Cyclic homopentapeptides 1. Analogs of tuberactinomycins and capreomycin with activity against vancomycin-resistant enterococci and Pasteurella

  摘要：

  A 6a-(3',4'-dichlorophenylamino) analog of viomycin was uncovered by a high-throughput screen against the animal health pathogen Pasteurella haemolytica, and has served as a novel lead structure for our infectious disease programs. We report herein the synthesis and activity of analogs of tuberactinomycins and capreomycin that are active against Pasteurella spp., methicillin-resistant Staphylococcus aureus, and vancomycin-resistant enterococci. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00186-8

文献信息

• Cyclic homopentapeptides 1. Analogs of tuberactinomycins and capreomycin with activity against vancomycin-resistant enterococci and Pasteurella
  作者：J.P. Dirlam、A.M. Belton、N.C. Birsner、R.R. Brooks、S.-P. Chang、R.Y. Chandrasekaran、J. Clancy、B.J. Cronin、B.P. Dirlam、S.M. Finegan、S.A. Froshauer、A.E. Girard、S.F. Hayashi、R.J. Howe、J.C. Kane、B.J. Kamicker、S.A. Kaufman、N.L. Kolosko、M.A. LeMay、R.G. Linde、J.P. Lyssikatos、C.P. MacLelland、T.V. Magee、M.A. Massa、S.A. Miller、M.L. Minich、D.A. Perry、J.W. Petitpas、C.P. Reese、S.B. Seibel、W.-G. Su、K.T. Sweeney、D.A. Whipple、B.V. Yang

  DOI：10.1016/s0960-894x(97)00186-8

  日期：1997.5

  A 6a-(3',4'-dichlorophenylamino) analog of viomycin was uncovered by a high-throughput screen against the animal health pathogen Pasteurella haemolytica, and has served as a novel lead structure for our infectious disease programs. We report herein the synthesis and activity of analogs of tuberactinomycins and capreomycin that are active against Pasteurella spp., methicillin-resistant Staphylococcus aureus, and vancomycin-resistant enterococci. (C) 1997 Elsevier Science Ltd.