compound 28 [PMID: 28671460]   Click here for help

GtoPdb Ligand ID: 9670

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: A virtual screening study to identify myeloperoxidase (MPO) inhibitors discovered compound 28 as the most potent from a library of 727842 compounds [1]. Compound 28 is an irreversible, mechanism-based inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 99.41
Molecular weight 231.11
XLogP 0.63
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc2c(c1)nc(nc2C)N=C(N)N
Isomeric SMILES COc1ccc2c(c1)nc(nc2C)N=C(N)N
InChI InChI=1S/C11H13N5O/c1-6-8-4-3-7(17-2)5-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)
1. Soubhye J, Chikh Alard I, Aldib I, Prévost M, Gelbcke M, De Carvalho A, Furtmüller PG, Obinger C, Flemmig J, Tadrent S et al.. (2017)
Discovery of Novel Potent Reversible and Irreversible Myeloperoxidase Inhibitors Using Virtual Screening Procedure.
J Med Chem, 60 (15): 6563-6586. [PMID:28671460]