ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL496477
CHEMBL496477
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14N4O

Additional synonyms for CHEMBL496477 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cc(c2ccc3CNC(=O)c3c2)c(n1)c4ccncc4
Standard InChI InChI=1S/C17H14N4O/c1-21-10-15(16(20-21)11-4-6-18-7-5-11)12- ...
Download InChI
Standard InChI Key MFVKGUYNVWKEKE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL496477

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
290.3 290.1168 2.39 2 59.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.73 3.39 2.28 2.28 3 22 0.79

Structural Alerts

There are no structural alerts for CHEMBL496477

Compound Cross References

ChemSpider ChemSpider:MFVKGUYNVWKEKE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL496477



PubChem 44587272
ZINC ZINC000040974539

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