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Chemical structure of MC-Val-Cit-PAB-Amide-TLR7 agonist 4

GC64710

MC-Val-Cit-PAB-Amide-TLR7 agonist 4

Also known as [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-2-methyl-1-oxopropan-2-yl]carbamate

MC-Val-Cit-PAB-Amide-TLR7 agonist 4 (example 15) is a HER2-TLR7 and HER2-TLR8 immune agonist conjugate

ChemicalCAS2413016-49-4MW1041.2FormulaC52H72N12O11
CAS number
2413016-49-4
Molecular weight
1041.2
Formula
C52H72N12O11
InChIKey
ABHUQCRIABWZHT-VPHSWYRMSA-N
Catalogue number
GC64710
Brand
GLPBIO
Computed properties PubChem CID 146490318 · XLogP 1.9 · TPSA 322 Ų · H-bond donors 8
XLogP
1.9
TPSA
322 Ų
H-bond donors
8
H-bond acceptors
14
Rotatable bonds
30
Heavy atoms
75

SMILES CCOCC1=NC2=C(N1CC(C)(C)OCCNC(=O)C(C)(C)NC(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O)C5=CC=CC=C5N=C2N

Computed descriptors from PubChem (CID 146490318), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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