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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1467
CHEMBL1467
Compound Name ALLOPURINOL
ChEMBL Synonyms ZYLORIC-300 | ALULINE 300 | ALLOPURINOL | ALORAL | LOPURIN | CAPLENAL | ZYLORIC | URICTO | BW 56-158 | ZYLOPRIM | XANTHOMAX-300 | HAMARIN 300 | ALOPRIM | ALLOPURINOL SODIUM | XANTHOMAX-100 | HAMARIN 100 | ALULINE 100 | LEDOPUR | COSURIC | BW-56-158
Max Phase 4 (Approved)
Trade Names ALLOPURINOL | ALULINE 300 | ZYLORIC-300 | ALORAL | CAPLENAL | LOPURIN | URICTO | ZYLORIC | ALLOPURINOL SODIUM | ALOPRIM | HAMARIN 300 | XANTHOMAX-300 | ZYLOPRIM | HAMARIN 100 | XANTHOMAX-100 | ALULINE 100 | LEDOPUR | COSURIC
Molecular Formula C5H4N4O

Additional synonyms for CHEMBL1467 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC=Nc2[nH]ncc12
Standard InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9 ...
Download InChI
Standard InChI Key OFCNXPDARWKPPY-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • Open TG-GATEs
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1467

Molecule Features

CHEMBL1467 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Xanthine dehydrogenase inhibitor Xanthine dehydrogenase FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Colitis, UlcerativeD003093EFO:0000729ulcerative colitis3ClinicalTrials
Kidney CalculiD007669EFO:0003845kidney stone2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma4ClinicalTrials
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Bipolar DisorderD001714EFO:0000289bipolar disorder3ClinicalTrials
Essential HypertensionD000075222EFO:1002032primary hypertension2ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-CellD015451EFO:0000095chronic lymphocytic leukemia2ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
Tumor Lysis SyndromeD015275EFO:1001479Tumor Lysis Syndrome3ClinicalTrials
Hand-Foot SyndromeD060831EFO:1001893Hand-foot syndrome2ClinicalTrials
Heart FailureD006333EFO:0000373congestive heart failure2ClinicalTrials
LeukemiaD007938EFO:0000565leukemia4ClinicalTrials
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Metabolic SyndromeD024821EFO:0000195metabolic syndrome2ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome1ClinicalTrials
Diabetes MellitusD003920EFO:0000400diabetes mellitus2ClinicalTrials
HyperuricemiaD0334613ClinicalTrials
LeishmaniasisD007896EFO:0005044Leishmaniasis2ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease3ClinicalTrials
Heart DiseasesD006331EFO:0003777heart disease3ClinicalTrials
HypertensionD006973EFO:0000537hypertension3ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma1ClinicalTrials
ObesityD009765EFO:0001073obesity3ClinicalTrials
Inflammatory Bowel DiseasesD015212EFO:0003767inflammatory bowel disease1ClinicalTrials
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer4DailyMed
Response Evaluation Criteria in Solid TumorsD0660664DailyMed
TuberculosisD014376Orphanet:3389Tuberculosis1ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus3ClinicalTrials
GoutD006073EFO:0004274gout4ATC
ATC
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Heart FailureD006333EFO:0003144heart failure2ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-LymphomaD054198EFO:0000220acute lymphoblastic leukemia3ClinicalTrials

Clinical Data

ClinicalTrials.gov ALLOPURINOL
The Cochrane Collaboration ALLOPURINOL

Metabolites for CHEMBL1467

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Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
136.1 136.0385 -0.35 0 74.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.2 1.37 -.55 -.55 2 10 0.52

Structural Alerts

There are no structural alerts for CHEMBL1467

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M04 - ANTIGOUT PREPARATIONS
M04A - ANTIGOUT PREPARATIONS
M04AA - Preparations inhibiting uric acid production
M04AA51 - allopurinol, combinations

M - MUSCULO-SKELETAL SYSTEM
M04 - ANTIGOUT PREPARATIONS
M04A - ANTIGOUT PREPARATIONS
M04AA - Preparations inhibiting uric acid production
M04AA01 - allopurinol

ChemSpider ChemSpider:OFCNXPDARWKPPY-UHFFFAOYSA-N
DailyMed allopurinol allopurinol sodium
PubChem SID: 11110781 SID: 144203633 SID: 144208120 SID: 170464935 SID: 17389550 SID: 174007214 SID: 26747845 SID: 50105533 SID: 56424020 SID: 8139898 SID: 90341357
Wikipedia Allopurinol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1467



ACToR 180749-08-0 184856-42-6
Atlas allopurinol
BindingDB 50140241 181133 35440
Brenda 4335 153379 801 194408 154362
ChEBI 40279
ChemicalBook CB1181254
DrugBank DB00437
DrugCentral 124
eMolecules 534646 1971755 832881 27677536 32278112
EPA CompTox Dashboard DTXSID4022573
FDA SRS 63CZ7GJN5I
Guide to Pharmacology 6795
Human Metabolome Database HMDB0014581
IBM Patent System 1BA2397D9BECE912D6A41F0A6C4AF8E9 30E69029429DCDD014A6B56FABBDB564
LINCS LSM-5919
Mcule MCULE-5186178136
MolPort MolPort-004-758-643 MolPort-000-870-337 MolPort-003-844-438 MolPort-000-141-383
NIH Clinical Collection SAM002554884
Nikkaji J2.034F
NMRShiftDB 20025947
PharmGKB PA448320
PubChem 2094
PubChem: Drugs of the Future 22395219
PubChem: Thomson Pharma 15119988 15146664
Selleck Allopurinol(Zyloprim)
SureChEMBL SCHEMBL4627
ZINC ZINC000013298313

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OFCNXPDARWKPPY-UHFFFAOYSA-N spacer
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