KMI-008

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: KMI-008
• 英文别名: HGluValLeuPnsAspAlaGluPheOH；(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• 化学式: C₄₇H₆₆N₈O₁₆
• 分子量: 999.085
• InChiKey: XZLFSKMZGRMIHM-OGBCTUIFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  71
• 可旋转键数：
  31
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  399
• 氢给体数：
  13
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  KMI-008 生成 (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2R,3R)-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
  参考文献：
  名称：

  Design and synthesis of BACE1 inhibitors containing a novel norstatine derivative (2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyric acid

  摘要：

  A novel norstatine derivative, phenylthionorstatine [(2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyric acid; Pins], containing a hydroxymethylcarbonyl (HMC) isostere was designed, synthesized, and stereochemically determined. Then, Pins was introduced into the structure of BACE1 inhibitors at the P-1 position. Finally, Ptns was found as a suitable P-1 moiety for potent BACE1 inhibitor design. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.097

文献信息

• Design and synthesis of BACE1 inhibitors containing a novel norstatine derivative (2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyric acid
  作者：Zyta Ziora、Soko Kasai、Koushi Hidaka、Ayaka Nagamine、Tooru Kimura、Yoshio Hayashi、Yoshiaki Kiso

  DOI：10.1016/j.bmcl.2006.12.097

  日期：2007.3

  A novel norstatine derivative, phenylthionorstatine [(2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyric acid; Pins], containing a hydroxymethylcarbonyl (HMC) isostere was designed, synthesized, and stereochemically determined. Then, Pins was introduced into the structure of BACE1 inhibitors at the P-1 position. Finally, Ptns was found as a suitable P-1 moiety for potent BACE1 inhibitor design. (c) 2007 Elsevier Ltd. All rights reserved.