GtoPdb Ligand ID: 11068

Compound class: Synthetic organic
Comment: ADG-207 is an acetate-dependent acetyl-CoA synthetase 2 (ACSS2) inhibitor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 123.39
Molecular weight 486.15
XLogP 4.92
No. Lipinski's rules broken 0
Canonical SMILES O=C(NC12CC3CC(C2)CC(C1)C3)Nc1ccc2c(c1)nc(c(n2)c1cccs1)c1cccs1
Isomeric SMILES O=C(NC12CC3CC(C2)CC(C1)C3)Nc1ccc2c(c1)nc(c(n2)c1cccs1)c1cccs1
InChI InChI=1S/C27H26N4OS2/c32-26(31-27-13-16-9-17(14-27)11-18(10-16)15-27)28-19-5-6-20-21(12-19)30-25(23-4-2-8-34-23)24(29-20)22-3-1-7-33-22/h1-8,12,16-18H,9-11,13-15H2,(H2,28,31,32)
Bioactivity Comments
In vivo (in mice), ADG-207 impairs spatial object memory but does not alter levels of locomotion, coordination, body weight, or anxiety compared to controls [1]. At the molecular level, ADG-207 reduced ACSS2-dependent incorporation of acetate derived from hepatic alcohol metabolism into histone acetylation in brain tissue from treated mice.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
acyl-CoA synthetase short chain family member 2 Mm Inhibitor Inhibition - - - 1
Description: As determined from in vivo exposure in mice.