ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL466634
CHEMBL466634
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H12FN3O

Additional synonyms for CHEMBL466634 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(c2occn2)c(c1)C3Cc4nccn4C3
Standard InChI InChI=1S/C15H12FN3O/c16-11-1-2-12(15-18-4-6-20-15)13(8-11)10 ...
Download InChI
Standard InChI Key NOCWBSIDJYRURZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL466634

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
269.3 269.0964 3.02 2 43.85 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
- 7.3 2.75 2.5 3 20 0.72

Structural Alerts

There are no structural alerts for CHEMBL466634

Compound Cross References

ChemSpider ChemSpider:NOCWBSIDJYRURZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL466634



BindingDB 50258640
PubChem 44574134

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