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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL493940
CHEMBL493940
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13N5O

Additional synonyms for CHEMBL493940 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNc1nc2oc(nc2c3c1ncn3C)c4ccccc4
Standard InChI InChI=1S/C15H13N5O/c1-16-13-10-12(20(2)8-17-10)11-15(19-13)2 ...
Download InChI
Standard InChI Key SOFBJAGASYHSSD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL493940

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
279.3 279.112 2.82 2 68.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.62 3.37 3.37 4 21 0.61

Structural Alerts

There are no structural alerts for CHEMBL493940

Compound Cross References

ChemSpider ChemSpider:SOFBJAGASYHSSD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL493940



BindingDB 28544
Brenda 27077
IBM Patent System 75A7A3D72C1B871440E5F5CD09C2B6B9
PubChem 11161778
PubChem: Thomson Pharma 16241119
SureChEMBL SCHEMBL5657846
ZINC ZINC000038314650

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