deupirfenidone   Click here for help

GtoPdb Ligand ID: 12890

Synonyms: LYT-100
Compound class: Synthetic organic
Comment: Deupirfenidone is a deuterated version of the anti-fibrotic drug pirfenidone. Like its parent it inhibits production of pro-inflammatory mediators, including interleukin-6 (IL-6), tumor necrosis factor α (TNFα) and transforming growth factor β (TGFβ).
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 20.31
Molecular weight 185.22
XLogP 1.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C([2H])([2H])([2H])C1=CN(C2=CC=CC=C2)C(=O)C=C1
Isomeric SMILES [2H]C([2H])([2H])C1=CN(C(=O)C=C1)C2=CC=CC=C2
InChI InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3/i1D3
InChI Key ISWRGOKTTBVCFA-FIBGUPNXSA-N