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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL226345
CHEMBL226345
Compound Name ADENINE
ChEMBL Synonyms ADENINE
Max Phase 3
Trade Names
Molecular Formula C5H5N5

Additional synonyms for CHEMBL226345 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1[nH]cnc2ncnc12
Standard InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9, ...
Download InChI
Standard InChI Key GFFGJBXGBJISGV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL226345

Molecule Features

CHEMBL226345 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ADENINE
The Cochrane Collaboration ADENINE

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
135.1 135.0545 -0.72 0 80.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.42 -2.13 -3.73 2 10 0.5

Structural Alerts

There are 1 structural alerts for CHEMBL226345. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GFFGJBXGBJISGV-UHFFFAOYSA-N
PubChem SID: 144204901 SID: 144212425 SID: 170465950 SID: 26748402 SID: 47193680 SID: 540768
Wikipedia Adenine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL226345



ACToR 22051-90-7
BindingDB 181146 33218
Brenda 13045 144
ChEBI 16708
DrugBank DB00173
DrugCentral 89
eMolecules 533977 474936 27677487
EPA CompTox Dashboard DTXSID6022557
FDA SRS JAC85A2161
Guide to Pharmacology 4788
Human Metabolome Database HMDB0000034
IBM Patent System F3EFAE92C8BA4BE3DA5C22C1E1599DC0 CC31F9B48E51EC9A11398E5F4B74E23F
KEGG Ligand C00147
Mcule MCULE-6556342774
Metabolights MTBLC16708
MolPort MolPort-004-759-679 MolPort-001-785-186
Nikkaji J5.257D
NMRShiftDB 10016329
PDBe ADE
PharmGKB PA448048
PubChem 190
PubChem: Thomson Pharma 14747713 15970681
Recon ade
Rhea 16708
Selleck adenine
SureChEMBL SCHEMBL8110
ZINC ZINC000000000882

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