pentoxifylline   Click here for help

GtoPdb Ligand ID: 7095

Synonyms: BL-191 | Trental®
Approved drug PDB Ligand
pentoxifylline is an approved drug (FDA (1984))
Compound class: Synthetic organic
Comment: Pentoxifylline is a methylated xanthine derivative drug which acts as a competitive non-selective phosphodiesterase (PDE) inhibitor [1].
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View more information in the IUPHAR Pharmacology Education Project: pentoxifylline

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 78.89
Molecular weight 278.14
XLogP 2.01
No. Lipinski's rules broken 0
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Canonical SMILES CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C
Isomeric SMILES CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C
InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
Bioactivity Comments
Although we have affinity data for this drug at the A2B receptor, we have been unable to find publicly available bioactivity data for this drug to substantiate its inhibition of PDEs. We have not tagged a primary drug target.
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2B receptor Hs Antagonist Antagonist 5.3 pKi - 2
pKi 5.3 (Ki 5.18x10-6 M) [2]