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Chemical structure of DBCO-PEG4-Val-Cit-PAB-MMAF

GC65926

DBCO-PEG4-Val-Cit-PAB-MMAF

Also known as (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-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-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

DBCO-PEG4-Val-Cit-PAB-MMAF consists a cleavable 4 unit PEG ADC linker (DBCO-PEG4-Val-Cit-PAB) and a potent tubulin polymerization inhibitor (MMAF)· DBCO-PEG4-Val-Cit-PAB-MMAF can be used in the synthesis of antibody-drug conjugates (ADCs)

ChemicalCAS2244602-23-9MW1672.01FormulaC88H126N12O20
CAS number
2244602-23-9
Molecular weight
1672.01
Formula
C88H126N12O20
Solubility
DMSO ： 250 mg/mL (149·52 mM; Need ultrasonic)
InChIKey
POOYWMPBBSFMGS-VMBPOYJESA-N
Catalogue number
GC65926
Brand
GLPBIO
Computed properties PubChem CID 146673154 · XLogP 6.1 · TPSA 413 Ų · H-bond donors 9
XLogP
6.1
TPSA
413 Ų
H-bond donors
9
H-bond acceptors
20
Rotatable bonds
52
Heavy atoms
120

SMILES CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64

Computed descriptors from PubChem (CID 146673154), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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