ADG-207   

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 500.17
XLogP 5.49
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC12CC3CCC(C1)CC(C2)C3)Nc1ccc2c(c1)nc(c(n2)c1cccs1)c1cccs1
Isomeric SMILES O=C(NC12CC3CCC(C1)CC(C2)C3)Nc1ccc2c(c1)nc(c(n2)c1cccs1)c1cccs1
InChI InChI=1S/C28H28N4OS2/c33-27(32-28-14-17-5-6-18(15-28)12-19(11-17)16-28)29-20-7-8-21-22(13-20)31-26(24-4-2-10-35-24)25(30-21)23-3-1-9-34-23/h1-4,7-10,13,17-19H,5-6,11-12,14-16H2,(H2,29,32,33)
InChI Key INIWWZIXIOLELM-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel