PFK15   

GtoPdb Ligand ID: 9562

Synonyms: PFK-015
Compound class: Synthetic organic
Comment: PFK15 is a small molecule inhibitor of the metabolic sugar phosphatase PFKFB3 initially investigated for anti-cancer effects [1], and more recently predicted to be of clinical benefit in the management of joint destruction in rheumatoid arthritis [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 42.85
Molecular weight 260.09
XLogP 2.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1ccncc1)C=Cc1ccc2c(n1)cccc2
Isomeric SMILES O=C(c1ccncc1)C=Cc1ccc2c(n1)cccc2
InChI InChI=1S/C17H12N2O/c20-17(14-9-11-18-12-10-14)8-7-15-6-5-13-3-1-2-4-16(13)19-15/h1-12H
InChI Key UJJUKZPBUMCSJZ-UHFFFAOYSA-N
Immunopharmacology Disease
Disease X-Refs Comment References
Rheumatoid arthritis Disease Ontology: DOID:7148
OMIM: 180300
Postulated to inhibit fibroblast-like synoviocytes-mediated synovial inflammation and joint destruction in rheumatoid arthritis. 2