iBu-D-Cys(1)-D-Asp-Gly-Tyr(3-NO2)-Gly-Hyp-Asn-D-Cys(1)-NH2 | 1195753-38-8

• 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
• 英文名称: iBu-D-Cys(1)-D-Asp-Gly-Tyr(3-NO2)-Gly-Hyp-Asn-D-Cys(1)-NH2
• 英文别名: 2-[(6S,12R,15S,20S,23S,26S,28R)-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-[(4-hydroxy-3-nitrophenyl)methyl]-15-(2-methylpropylamino)-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid
• CAS: 1195753-38-8
• 化学式: C₃₆H₅₁N₁₁O₁₅S₂
• 分子量: 941.998
• InChiKey: RSGCDYZBETVDMP-JTRHJVJPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.1
• 重原子数：
  64
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  467
• 氢给体数：
  12
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  在 碳酸氢铵 、 甲烷 作用下， 生成 iBu-D-Cys(1)-D-Asp-Gly-Tyr(3-NO2)-Gly-Hyp-Asn-D-Cys(1)-NH2
  参考文献：
  名称：

  Structure −Activity Relationship Studies of Targeting Ligands against Breast Cancer Cells

  摘要：

  A series of LXY3 (1) analogues were designed and synthesized. Their binding affinity was demonstrated using MDA-MB-231 breast cancer cells adherence inhibition assay. Further structure-activity relationship was obtained. Analogue 29 was discovered to have 3.5-fold increase of the binding affinity. Fluorescent microscopy and in vivo and ex vivo imaging studies demonstrated that 29 is tin efficient in vivo targeting agent against alpha 3 integrin of MDA-MB-231 breast tumor xenograft implant.

  DOI：

  10.1021/jm9012032