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Chemical structure of SIRT6-IN-3

GC75589

SIRT6-IN-3

Also known as [6-[4-(4,5-dibromo-1H-pyrrol-2-yl)imidazo[4,5-c]pyridin-1-yl]hexylsulfanyl-(dimethylamino)methylidene]-dimethylazanium;bromide;hydrochloride

SIRT6-IN-3 (compound 8a) is a selective inhibitor of SIRT6 (IC50=7·49 μM)

ChemicalCAS3023471-40-8MW673.73FormulaC21H30Br3ClN6S
CAS number
3023471-40-8
Molecular weight
673.73
Formula
C21H30Br3ClN6S
Solubility
DMSO： ≥ 120 mg/mL (178·11 mM)
InChIKey
JGXUMUHLFCAFIT-UHFFFAOYSA-M
Catalogue number
GC75589
Brand
GLPBIO
Computed properties PubChem CID 168510470 · TPSA 78.1 Ų · H-bond donors 2 · H-bond acceptors 4
TPSA
78.1 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
10
Heavy atoms
32

SMILES CN(C)C(=[N+](C)C)SCCCCCCN1C=NC2=C1C=CN=C2C3=CC(=C(N3)Br)Br.Cl.[Br-]

Computed descriptors from PubChem (CID 168510470), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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