MK-0873   Click here for help

GtoPdb Ligand ID: 9853

Synonyms: compound 20 [PMID: 18835163] | MK0873
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MK-0873 is an optimized investigational PDE4 inhibitor with favourable in vitro and in vivo profiles that support clinical development [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 90.41
Molecular weight 422.14
XLogP 5.74
No. Lipinski's rules broken 1
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Canonical SMILES [O-][n+]1cccc(c1)C#Cc1cccc(c1)n1cc(C(=O)NC2CC2)c(=O)c2c1nccc2
Isomeric SMILES [O-][n+]1cccc(c1)C#Cc1cccc(c1)n1cc(C(=O)NC2CC2)c(=O)c2c1nccc2
InChI InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)
1. Guay D, Boulet L, Friesen RW, Girard M, Hamel P, Huang Z, Laliberté F, Laliberté S, Mancini JA, Muise E et al.. (2008)
Optimization and structure-activity relationship of a series of 1-phenyl-1,8-naphthyridin-4-one-3-carboxamides: identification of MK-0873, a potent and effective PDE4 inhibitor.
Bioorg Med Chem Lett, 18 (20): 5554-8. [PMID:18835163]