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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL63261
CHEMBL63261
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N4O3

Additional synonyms for CHEMBL63261 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nccc2c1ncn2[C@@H]3C[C@H](CO)[C@H](O)C3O
Standard InChI InChI=1S/C12H16N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-1 ...
Download InChI
Standard InChI Key XNJHAZWZQGXOSC-GIHWYQPASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL63261

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
264.3 264.1222 -0.71 2 117.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.12 -1.24 -2.03 2 19 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL63261. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XNJHAZWZQGXOSC-GIHWYQPASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL63261



PubChem 44306871

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