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 486.15
XLogP 4.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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)
InChI Key SCPZMCCNFFWXMO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-(1-adamantyl)-3-(2,3-dithiophen-2-ylquinoxalin-6-yl)urea
Database Links
GtoPdb PubChem SID 405560509
PubChem CID 138514843
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