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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL566181
CHEMBL566181
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N4O

Additional synonyms for CHEMBL566181 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ncn2c1Cn3nccc3c4ccccc24
Standard InChI InChI=1S/C15H14N4O/c1-2-20-15-14-9-19-13(7-8-17-19)11-5-3-4- ...
Download InChI
Standard InChI Key GMFQPQQGURBQLQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL566181

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
266.3 266.1168 2.5 2 44.87 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.33 2.09 2.09 3 20 0.56

Structural Alerts

There are no structural alerts for CHEMBL566181

Compound Cross References

ChemSpider ChemSpider:GMFQPQQGURBQLQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL566181



BindingDB 50378486
PubChem 45486899
ZINC ZINC000045253500

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