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Chemical structure of DBCO-PEG4-VA-PBD

GC64489

DBCO-PEG4-VA-PBD

Also known as (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

DBCO-PEG4-VA-PBD is a drug-linker conjugate for ADC by using the antitumor antibiotic, Pyrrolobenzodiazepine (PBD), linked via DBCO-PEG4-VA

ChemicalCAS2241644-09-5MW1430.6FormulaC80H87N9O16
CAS number
2241644-09-5
Molecular weight
1430.6
Formula
C80H87N9O16
InChIKey
POCSCTBYYZZKHG-XGZJAPTESA-N
Catalogue number
GC64489
Brand
GLPBIO
Computed properties PubChem CID 122693589 · XLogP 5.4 · TPSA 285 Ų · H-bond donors 4
XLogP
5.4
TPSA
285 Ų
H-bond donors
4
H-bond acceptors
18
Rotatable bonds
35
Heavy atoms
105

SMILES C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N9CC1=CC=CC=C1C#CC1=CC=CC=C19

Computed descriptors from PubChem (CID 122693589), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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