ALLOPURINOL

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC M04AA01
UNII 63CZ7GJN5I
EPA CompTox DTXSID4022573

Structure

InChI Key OFCNXPDARWKPPY-UHFFFAOYSA-N
Smiles Oc1ncnc2[nH]ncc12
InChI
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4N4O
Molecular Weight 136.11
AlogP -0.4
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 74.43
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 10.0

Pharmacology

Mechanism of Action Action Reference
Xanthine dehydrogenase inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 76
Enzyme Oxidoreductase
- 3.6-950 0.54 100-700 4-100
Secreted protein
- - - - 76
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -35.6-84.36
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 7.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 4
Bos taurus
- 250-730 0.54 - 95.1-100
Cricetulus griseus
- - - - 68.8-84.36
Homo sapiens
- 3.6-950 - 100-700 -35.6-93.8
Mus musculus
- - - - 25.3-118.32
Oryctolagus cuniculus
- - - - 18
Rattus norvegicus
- 753 - - 38.7-100
Shigella dysenteriae
- - - - 76

Target Conservation

Protein: Xanthine dehydrogenase
Description: Xanthine dehydrogenase/oxidase
Organism : Homo sapiens
P47989 ENSG00000158125

Cross References

Resources Reference
ChEBI 40279
ChEMBL CHEMBL1467
DrugBank DB00437
DrugCentral 124
FDA SRS 63CZ7GJN5I
Human Metabolome Database HMDB0014581
Guide to Pharmacology 6795
PharmGKB PA448320
PubChem 135401907
SureChEMBL SCHEMBL4627
ZINC ZINC000013298313
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