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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL228862
CHEMBL228862
Compound Name 6-BENZYLAMINOPURINE
ChEMBL Synonyms Benzyl Aminopurine
Max Phase 0
Trade Names
Molecular Formula C12H11N5

Additional synonyms for CHEMBL228862 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Nc1ncnc2[nH]cnc12)c3ccccc3
Standard InChI InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17 ...
Download InChI
Standard InChI Key NWBJYWHLCVSVIJ-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL228862

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
225.3 225.1014 1.7 3 66.48 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.87 3.49 2.16 2.16 3 17 0.71

Structural Alerts

There are no structural alerts for CHEMBL228862

Compound Cross References

ChemSpider ChemSpider:NWBJYWHLCVSVIJ-UHFFFAOYSA-N
PubChem SID: 11112476 SID: 144211624 SID: 14734855 SID: 50086822 SID: 50100461 SID: 50100462
Wikipedia 6-Benzylaminopurine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL228862



Atlas benzyladenine 6-benzylaminopurine
BindingDB 50205363
Brenda 8257 106651 6490 6565
ChEBI 29022
eMolecules 535107 480095
EPA CompTox Dashboard DTXSID7032630
FDA SRS KXG6A989PS
Human Metabolome Database HMDB0039238
IBM Patent System EC5FB87EB6A9C8FBC445F0A377FD3FB3 32EDA6B117C4897823FE06BB97D7FB95
KEGG Ligand C11263
LINCS LSM-3396
Mcule MCULE-1256228871
Metabolights MTBLC29022
MolPort MolPort-001-813-199 MolPort-000-159-363
Nikkaji J1.764G
NMRShiftDB 20208652
PDBe EMU
PubChem 62389
PubChem: Thomson Pharma 16095235 14822788
SureChEMBL SCHEMBL35562
ZINC ZINC000000043479

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