N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(Pentylsulfonyl)benzamide | 1017240-69-5

• 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: N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(Pentylsulfonyl)benzamide
• 英文别名: N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-pentylsulfonylbenzamide
• CAS: 1017240-69-5
• 化学式: C₃₁H₄₅N₃O₅S
• 分子量: 571.781
• InChiKey: FBMGVFBNGKNQCB-WTWMYVDVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  40
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  133
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-N-cyclohexylpropanamide 、 3-Pentylsulfonylbenzoic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(Pentylsulfonyl)benzamide
  参考文献：
  名称：

  BACE-1 inhibitors Part 1: Identification of novel hydroxy ethylamines (HEAs)

  摘要：

  Inhibition of the aspartyl protease BACE-1 has the potential to deliver a disease-modifying therapy for Alzheimer's disease. Herein, is described the lead generation effort which resulted, with the support of X-ray crystallography, in the discovery of potent inhibitors based on a hydroxy ethylamine (HEA) transition-state mimetic. These inhibitors were capable of lowering amyloid production in a cell-based assay.

  DOI：

  10.1016/j.bmcl.2007.12.017

文献信息

• BACE-1 inhibitors Part 1: Identification of novel hydroxy ethylamines (HEAs)
  作者：Brian Clarke、Emmanuel Demont、Colin Dingwall、Rachel Dunsdon、Andrew Faller、Julie Hawkins、Ishrut Hussain、David MacPherson、Graham Maile、Rosalie Matico、Peter Milner、Julie Mosley、Alan Naylor、Alistair O’Brien、Sally Redshaw、David Riddell、Paul Rowland、Virginie Soleil、Kathrine J. Smith、Steven Stanway、Geoffrey Stemp、Sharon Sweitzer、Pam Theobald、David Vesey、Daryl S. Walter、John Ward、Gareth Wayne

  DOI：10.1016/j.bmcl.2007.12.017

  日期：2008.2

  Inhibition of the aspartyl protease BACE-1 has the potential to deliver a disease-modifying therapy for Alzheimer's disease. Herein, is described the lead generation effort which resulted, with the support of X-ray crystallography, in the discovery of potent inhibitors based on a hydroxy ethylamine (HEA) transition-state mimetic. These inhibitors were capable of lowering amyloid production in a cell-based assay.