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HIT218849828
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HIT218849828
  • HIT ID:HIT218849828
  • Cas No:
  • 常用名:DBCO-β-Glu-PEG12-Exatecan
  • IUPAC:(2S,3S,4S,5R,6S)-6-[2-({3-[(2S)-2-(6-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yn-2-yl}-6-oxohexanamido)-3-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaoctatriacontan-38-amido)propanamido]propanamido}methyl)-4-[({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl}oxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    IUPAC:(2S,3S,4S,5R,6S)-6-[2-({3-[(2S)-2-(6-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yn-2-yl}-6-oxohexanamido)-3-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaoctatriacontan-38-amido)propanamido]propanamido}methyl)-4-[({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl}oxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • InChI key:WWVQLPZJPOMAJT-NXBCNAOVSA-N
  • 分子式:C92H117FN8O30
  • 分子量:1833.972
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OCc6ccc(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)c(CNC(=O)CCNC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCC(=O)N7Cc8ccccc8C#Cc8ccccc78)c6)c(c3Cn1c2=O)c45
    SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OCc6ccc(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)c(CNC(=O)CCNC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCCC(=O)N7Cc8ccccc8C#Cc8ccccc78)c6)c(c3Cn1c2=O)c45
  • DBCO-β-Glu-PEG12-Exatecan(化合物107)是一种拓扑异构酶I的抑制剂。它可以作为药物-连接子偶联物,用于抗体药物偶联物(ADC)分子的合成。
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    TargetMolSC
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