MK-8189   Click here for help

GtoPdb Ligand ID: 12323

Synonyms: compound 18 [PMID: 36624931] | MK8189
PDB Ligand
Compound class: Synthetic organic
Comment: MK-8189 is a selective inhibitor of PDE10A that was designed to normalise dysfunctional striatal signalling activity, as a mechanism to treat schizophrenia [1].
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 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 113.95
Molecular weight 382.16
XLogP 3.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1nc(OC[C@H]2C[C@@H]2c2ccc(cn2)C)cc(n1)NCc1nnc(s1)C
Isomeric SMILES c1nc([C@@H]2[C@@H](COc3cc(NCc4sc(C)nn4)nc(C)n3)C2)ccc1C
InChI InChI=1S/C19H22N6OS/c1-11-4-5-16(20-8-11)15-6-14(15)10-26-18-7-17(22-12(2)23-18)21-9-19-25-24-13(3)27-19/h4-5,7-8,14-15H,6,9-10H2,1-3H3,(H,21,22,23)/t14-,15+/m1/s1
InChI Key WQKPZDLZRFTMTI-CABCVRRESA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphodiesterase 10A Hs Inhibitor Inhibition 10.5 pKi - 1
pKi 10.5 (Ki 2.9x10-11 M) [1]