KNI-10562 | 1248544-12-8

• 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: KNI-10562
• 英文别名: N-[(2s,3s)-4-{(4r)-4-[(2,2-Dimethylpropyl)carbamoyl]-5,5-Dimethyl-1,3-Thiazolidin-3-Yl}-3-Hydroxy-4-Oxo-1-Phenylbutan-2-Yl]-N~2~-{(2s)-2-[(Methoxycarbonyl)amino]-2-Phenylacetyl}-3-Methyl-L-Valinamide；methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-(2,2-dimethylpropylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
• CAS: 1248544-12-8
• 化学式: C₃₇H₅₃N₅O₇S
• 分子量: 711.923
• InChiKey: BNMOFZILPSBXGG-OTJWULCMSA-N

物化性质

• 沸点：
  978.5±65.0 °C(predicted)
• 密度：
  1.190±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  50
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  192
• 氢给体数：
  5
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (2S,3s)-3-氨基-2-羟基-4-苯基丁酸 在 盐酸 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 N,N'-羰基二咪唑 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 KNI-10562
  参考文献：
  名称：

  Design and synthesis of several small-size HTLV-I protease inhibitors with different hydrophilicity profiles

  摘要：

  The human T cell leukemia/lymphotropic virus type 1 (HTLV-I) is clinically associated with adult T cell leukemia/lymphoma, HTLV-I associated myelopathy/tropical spastic paraparesis, and a number of other chronic inflammatory diseases. To stop the replication of the virus, we developed highly potent tetrapeptidic HTLV-I protease inhibitors. In a recent X-ray crystallography study, several of our inhibitors could not form co-crystal complexes with the protease due to their high hydrophobicity. In the current study, we designed, synthesized and evaluated the HTLV-I protease inhibition potency of compounds with hydrophilic end-capping moieties with the aim of improving pharmaceutic and pharmacokinetic properties. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.066