For research use only. Not for therapeutic Use.
DBCO-PEG4-VA-PBD(CAT: I045954) is a potent agent–linker conjugate designed for antibody–drug conjugate (ADC) development. It incorporates the highly cytotoxic pyrrolobenzodiazepine (PBD) warhead, tethered through a valine–alanine (VA) cleavable linker and a PEG4 spacer for improved solubility and stability. The DBCO moiety enables copper-free strain-promoted alkyne–azide cycloaddition (SPAAC) with azide-functionalized antibodies or biomolecules, ensuring efficient and site-specific conjugation. Upon internalization, the VA linker is cleaved in the lysosomal environment to release active PBD, inducing DNA crosslinking and potent antitumor activity. DBCO-PEG4-VA-PBD serves as a valuable building block in ADC research, enabling targeted delivery of cytotoxins for oncology applications.
| CAS Number | 2241644-09-5 |
| Synonyms | (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide |
| Molecular Formula | C80H87N9O16 |
| Purity | ≥95% |
| IUPAC Name | (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanamide |
| InChI | InChI=1S/C80H87N9O16/c1-51(2)76(86-74(91)28-32-100-34-36-102-38-39-103-37-35-101-33-29-81-73(90)26-27-75(92)89-48-57-14-8-7-12-53(57)16-17-56-13-9-10-15-68(56)89)78(94)84-52(3)77(93)85-60-22-18-54(19-23-60)58-40-61-46-82-66-44-71(69(98-5)42-64(66)79(95)87(61)49-58)104-30-11-31-105-72-45-67-65(43-70(72)99-6)80(96)88-50-59(41-62(88)47-83-67)55-20-24-63(97-4)25-21-55/h7-10,12-15,18-25,42-47,49-52,61-62,76H,11,26-41,48H2,1-6H3,(H,81,90)(H,84,94)(H,85,93)(H,86,91)/t52-,61-,62-,76-/m0/s1 |
| InChIKey | POCSCTBYYZZKHG-XGZJAPTESA-N |
| SMILES | CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)C2=CN3C(C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=CC7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N9CC1=CC=CC=C1C#CC1=CC=CC=C19 |
| Chemistry Calculators | Dilution Calculator In vivo Formulation Calculator Molarity Calculator Molecular Weight Calculator Reconstitution Calculator |
