A-908292   Click here for help

GtoPdb Ligand ID: 10669

Compound class: Synthetic organic
Comment: Acetyl CoA carboxylase 2 (ACC2) inhibitor, resulting in a reduction of serum glucose and triglyceride levels.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 97.92
Molecular weight 360.11
XLogP 3.25
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COC(=O)N[C@H](C#Cc1cnc(s1)Oc1ccc(cc1)OC(C)C)C
Isomeric SMILES COC(=O)N[C@H](C#Cc1cnc(s1)Oc1ccc(cc1)OC(C)C)C
InChI InChI=1S/C18H20N2O4S/c1-12(2)23-14-6-8-15(9-7-14)24-18-19-11-16(25-18)10-5-13(3)20-17(21)22-4/h6-9,11-13H,1-4H3,(H,20,21)/t13-/m0/s1
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Acetyl-CoA carboxylase 2 Hs Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.3x10-8 M) [1]