mardepodect   Click here for help

GtoPdb Ligand ID: 9617

Synonyms: MP-10 | PF-02545920 | PF-2545920 | PF2545920 | pyrazole 9 [PMID: 19630403]
PDB Ligand
Compound class: Synthetic organic
Comment: Mardepodect (PF-2545920) is a selective, orally active inhibitor of phosphodiesterase (PDE) 10A [3]. Identified using structure-based drug design, the compound is optimised for selectivity, brain penetration and drug-like properties. PF-2545920 is the first PDE10A inhibitor identified as a clinical lead utilizing this mechanism for the treatment of schizophrenia.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 52.83
Molecular weight 392.16
XLogP 4.88
No. Lipinski's rules broken 0
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Canonical SMILES Cn1nc(c(c1)c1ccncc1)c1ccc(cc1)OCc1ccc2c(n1)cccc2
Isomeric SMILES Cn1nc(c(c1)c1ccncc1)c1ccc(cc1)OCc1ccc2c(n1)cccc2
InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
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Molecular structure representations generated using Open Babel