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].
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methyl-6-[[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
Synonyms Click here for help
compound 18 [PMID: 36624931] | MK8189
Database Links Click here for help
GtoPdb PubChem SID 479821114
PubChem CID 71271414
RCSB PDB Ligand S9I
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UniChem Compound Search for chemical match using the InChIKey WQKPZDLZRFTMTI-CABCVRRESA-N
UniChem Connectivity Search for chemical match using the InChIKey WQKPZDLZRFTMTI-CABCVRRESA-N