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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL502351
CHEMBL502351
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H16N4O

Additional synonyms for CHEMBL502351 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)c2cnc3c(cnn3c2)c4cccc5ncccc45
Standard InChI InChI=1S/C22H16N4O/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13 ...
Download InChI
Standard InChI Key FVRYPYDPKSZGNS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL502351

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
352.4 352.1324 4.62 3 52.31 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
- 4.09 1.86 1.86 5 27 0.48

Structural Alerts

There are no structural alerts for CHEMBL502351

Compound Cross References

ChemSpider ChemSpider:FVRYPYDPKSZGNS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL502351



BindingDB 50261979
Guide to Pharmacology 8121
MolPort MolPort-035-395-878
PubChem 44577753
SureChEMBL SCHEMBL11953869
ZINC ZINC000040977335

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