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Chemical structure of DBCO-PEG4-VC-PAB-DMEA-PNU-159682

GC63504

DBCO-PEG4-VC-PAB-DMEA-PNU-159682

Also known as [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

DBCO-PEG4-VC-PAB-DMEA-PNU-159682, a drug-linker conjugate for ADC, consists the ADC linker DBCO-PEG4-VC-PAB and a potent ADC cytotoxin DMEA-PNU-159682

ChemicalCAS2259318-56-2MW1695.81FormulaC86H106N10O26
CAS number
2259318-56-2
Molecular weight
1695.81
Formula
C86H106N10O26
InChIKey
MCDUSHLYGKRCLV-LSKFORQBSA-N
Catalogue number
GC63504
Brand
GLPBIO
Computed properties PubChem CID 145712370 · XLogP 3.6 · TPSA 458 Ų · H-bond donors 9
XLogP
3.6
TPSA
458 Ų
H-bond donors
9
H-bond acceptors
27
Rotatable bonds
42
Heavy atoms
122

SMILES C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)COC(=O)N(C)CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCC(=O)NCCC(=O)N8CC9=CC=CC=C9C#CC1=CC=CC=C18)O)N1CCO[C@@H]([C@H]1O2)OC

Computed descriptors from PubChem (CID 145712370), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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