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HIT214322980
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HIT214322980
  • HIT ID:HIT214322980
  • Cas No:2058075-34-4
  • 常用名:DGN549-C
  • 别名:DGN549-C
  • IUPAC:N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-N'-[(1S)-1-{[(1S)-1-{[3-({[(11S)-5-methoxy-2-oxo-1,9-diazatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-3(8),4,6,13(18),14,16-hexaen-6-yl]oxy}methyl)-5-({[(11S)-5-methoxy-2-oxo-1,9-diazatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy}methyl)phenyl]carbamoyl}ethyl]carbamoyl}ethyl]hexanediamide
    IUPAC:N-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-N'-[(1S)-1-{[(1S)-1-{[3-({[(11S)-5-methoxy-2-oxo-1,9-diazatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-3(8),4,6,13(18),14,16-hexaen-6-yl]oxy}methyl)-5-({[(11S)-5-methoxy-2-oxo-1,9-diazatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-3,5,7,9,13(18),14,16-heptaen-6-yl]oxy}methyl)phenyl]carbamoyl}ethyl]carbamoyl}ethyl]hexanediamide
  • InChI key:ARZPUSPNNAYGKH-RCAQRAEBSA-N
  • 分子式:C60H61N9O12
  • 分子量:1100.199
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:[H][C@@]12Cc3ccccc3N1C(=O)c1cc(OC)c(OCc3cc(COc4cc5N=C[C@]6([H])Cc7ccccc7N6C(=O)c5cc4OC)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)NCCN4C(=O)C=CC4=O)c3)cc1NC2 |c:30,80|
    SMILES:[H][C@@]12Cc3ccccc3N1C(=O)c1cc(OC)c(OCc3cc(COc4cc5N=C[C@]6([H])Cc7ccccc7N6C(=O)c5cc4OC)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)NCCN4C(=O)C=CC4=O)c3)cc1NC2 |c:30,80|
  • DGN549-C is a novel compound featuring a cleavable ADC (antibody-drug conjugate) linker composed of valine-alanine (va) and a PBD (pyrrolobenzodiazepine) dimer. This compound possesses a unique DNA-alkylating cytotoxic payload, DGN549, which is utilized in the development of ADCs.
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