ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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
ChEBI 29022
eMolecules 535107 480095
EPA CompTox Dashboard DTXSID7032630
FDA SRS KXG6A989PS
Human Metabolome Database HMDB39238
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
spacer