ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL63612
CHEMBL63612
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14N4O

Additional synonyms for CHEMBL63612 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1C(Oc2ccccc12)C(c3ccccc3)n4cnnn4
Standard InChI InChI=1S/C16H14N4O/c1-2-6-12(7-3-1)16(20-11-17-18-19-20)15-1 ...
Download InChI
Standard InChI Key HRRFMPVQBDIXIJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL63612

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
278.3 278.1168 2.27 3 52.83 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
- .5 3.38 3.38 3 21 0.74

Structural Alerts

There are no structural alerts for CHEMBL63612

Compound Cross References

ChemSpider ChemSpider:HRRFMPVQBDIXIJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL63612



PubChem 44306497

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