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Chemical structure of ACG416B

GC68606

ACG416B

Also known as N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide

ACG416B (compound 18) is an effective inhibitor of choline kinase (ChoK), with an IC50 value of 0·4 μM· ACG416B has higher ChoK inhibition and anti-proliferative activity against HT-29 human colon cancer cells

ChemicalCAS795316-15-3MW708.53FormulaC38H36Br2N4
CAS number
795316-15-3
Molecular weight
708.53
Formula
C38H36Br2N4
InChIKey
NOXDPLVCKHQSFW-UHFFFAOYSA-L
Catalogue number
GC68606
Brand
GLPBIO
Computed properties PubChem CID 11227850 · TPSA 14.2 Ų · H-bond donors 0 · H-bond acceptors 4
TPSA
14.2 Ų
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
9
Heavy atoms
44

SMILES CN(C1=CC=CC=C1)C2=CC=[N+](C=C2)CC3=CC(=CC=C3)C4=CC=CC(=C4)C[N+]5=CC=C(C=C5)N(C)C6=CC=CC=C6.[Br-].[Br-]

Computed descriptors from PubChem (CID 11227850), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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