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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL480731
CHEMBL480731
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19FN6O2

Additional synonyms for CHEMBL480731 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCC(=O)Nc1nc(c2ccc(F)c(C)n2)c([nH]1)c3ccc4nccnc4c3
Standard InChI InChI=1S/C21H19FN6O2/c1-12-14(22)4-6-16(25-12)20-19(27-21(28 ...
Download InChI
Standard InChI Key SIJSCVJIJBPGEP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL480731

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
406.4 406.1554 3.5 6 105.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.93 2.26 .99 .88 4 30 0.51

Structural Alerts

There are no structural alerts for CHEMBL480731

Compound Cross References

ChemSpider ChemSpider:SIJSCVJIJBPGEP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL480731



BindingDB 50255906
PubChem 44571327
ZINC ZINC000040934286

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