ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL506744
CHEMBL506744
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13FN4

Additional synonyms for CHEMBL506744 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(c2cncnc2)c(c1)C3Cc4nccn4C3
Standard InChI InChI=1S/C16H13FN4/c17-13-1-2-14(12-7-18-10-19-8-12)15(6-13) ...
Download InChI
Standard InChI Key VQAGIJGIBIOPGW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL506744

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
280.3 280.1124 2.82 2 43.6 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.31 1.51 1.26 3 21 0.72

Structural Alerts

There are no structural alerts for CHEMBL506744

Compound Cross References

ChemSpider ChemSpider:VQAGIJGIBIOPGW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL506744



BindingDB 50258594
PubChem 44219718
PubChem: Thomson Pharma 85234370
SureChEMBL SCHEMBL19182917

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