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HIT212667609
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HIT212667609
  • HIT ID:HIT212667609
  • Cas No:
  • 常用名:DBCO-PEG4-VA-PBD
  • IUPAC:1-(4-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-4-oxobutanamido)-N-[(1S)-1-{[(1S)-1-({4-[(7S)-13-methoxy-12-(3-{[(7S)-13-methoxy-5-(4-methoxyphenyl)-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),4,8,10,12-pentaen-12-yl]oxy}propoxy)-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),4,8,10,12-pentaen-5-yl]phenyl}carbamoyl)ethyl]carbamoyl}-2-methylpropyl]-3,6,9,12-tetraoxapentadecan-15-amide
    IUPAC:1-(4-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-4-oxobutanamido)-N-[(1S)-1-{[(1S)-1-({4-[(7S)-13-methoxy-12-(3-{[(7S)-13-methoxy-5-(4-methoxyphenyl)-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),4,8,10,12-pentaen-12-yl]oxy}propoxy)-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),4,8,10,12-pentaen-5-yl]phenyl}carbamoyl)ethyl]carbamoyl}-2-methylpropyl]-3,6,9,12-tetraoxapentadecan-15-amide
  • InChI key:POCSCTBYYZZKHG-XGZJAPTESA-N
  • 分子式:C80H87N9O16
  • 分子量:1430.623
  • 氢键供体数 (HBD):4
  • 氢键受体数 (HBA):18
  • LogP:5.9410996
  • SMILES:[H][C@@]12CC(=CN1C(=O)c1cc(OC)c(OCCCOc3cc4N=C[C@]5([H])CC(=CN5C(=O)c4cc3OC)c3ccc(OC)cc3)cc1N=C2)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc23)C(C)C)cc1 |c:3,23,28,53|
    SMILES:[H][C@@]12CC(=CN1C(=O)c1cc(OC)c(OCCCOc3cc4N=C[C@]5([H])CC(=CN5C(=O)c4cc3OC)c3ccc(OC)cc3)cc1N=C2)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc23)C(C)C)cc1 |c:3,23,28,53|
  • DBCO-PEG4-VA-PBD is a cleavable 4-unit PEG ADC linker utilized in antibody-drug conjugate (ADC) synthesis [1].
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