N-(1-Cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl)-Nalpha-{2-[(2-methylpropane-2-sulfonyl)methyl]-3-phenylpropanoyl}histidinamide

• 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-(1-Cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl)-Nalpha-{2-[(2-methylpropane-2-sulfonyl)methyl]-3-phenylpropanoyl}histidinamide
• 英文别名: 2-benzyl-3-tert-butylsulfonyl-N-[1-[(1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
• 化学式: C₃₃H₅₀N₄O₆S
• 分子量: 630.8
• InChiKey: UXIGZRQVLGFTOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  44
• 可旋转键数：
  16
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  170
• 氢给体数：
  5
• 氢受体数：
  7

文献信息

• DYE-STABILIZED NANOPARTICLES AND METHODS OF THEIR MANUFACTURE AND THERAPEUTIC USE
  申请人：Memorial Sloan Kettering Cancer Center

  公开号：US20200237670A1

  公开（公告）日：2020-07-30

  Described herein are nanoparticles which are largely made of (e.g., 90 wt. %) hydrophobic drugs and are stabilized by water soluble dyes. The nanoparticles can range in size from 30 nm to 150 nm and have highly negative surface charge (e.g., −55 mV). These nanoparticles are highly soluble in water, stable for days in PBS buffer and can be easily lyophilzed and reconstituted in water. Using quantitative self-assembly prediction calculations, topochemical molecular descriptors were identified and validated as highly predictive indicators of nano-assembly, nanoparticle size, and drug loading. The resulting nanoparticles selectively targeted kinase inhibitors to caveolin-1expressing human colon cancer and autochthonous liver cancer models to yield striking therapeutic effects while avoiding pERK inhibition in healthy skin. The nanoparticles exhibited remarkable anti-tumor efficacy in vitro and in vivo in models of hepatocellular carcinoma.