PENTOXIFYLLINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C04AD03
UNII SD6QCT3TSU
EPA CompTox DTXSID7023437

Structure

InChI Key BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Smiles CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18N4O3
Molecular Weight 278.31
AlogP 0.19
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 78.89
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
3',5'-cyclic phosphodiesterase inhibitor INHIBITOR FDA PubMed PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 77.22-79.59
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 77.22-79.59
Rattus norvegicus
- - - - 74.4

Target Conservation

Protein: Adenosine A2 receptor
Description: Adenosine receptor A2a
Organism : Homo sapiens
P29274 ENSG00000128271
Protein: Adenosine A2 receptor
Description: Adenosine receptor A2b
Organism : Homo sapiens
P29275 ENSG00000170425

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
Hungary
Romania
Slovakia
USA

Cross References

Resources Reference
ChEBI 7986
ChEMBL CHEMBL628
DrugBank DB00806
DrugCentral 2099
FDA SRS SD6QCT3TSU
Human Metabolome Database HMDB0014944
Guide to Pharmacology 7095
KEGG C07424
PDB PNX
PharmGKB PA450864
PubChem 4740
SureChEMBL SCHEMBL34039
ZINC ZINC000001530776
CONTENTS