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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL559958
CHEMBL559958
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H20F3N3O3

Additional synonyms for CHEMBL559958 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CNc2nc3cc(ccc3n2Cc4ccccc4C(F)(F)F)C(=O)O)cc1
Standard InChI InChI=1S/C24H20F3N3O3/c1-33-18-9-6-15(7-10-18)13-28-23-29-20 ...
Download InChI
Standard InChI Key JCRACLXVKBMSFI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL559958

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
455.4 455.1457 5.62 8 76.38 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.93 6.07 5.07 2.16 4 33 0.36

Structural Alerts

There are no structural alerts for CHEMBL559958

Compound Cross References

ChemSpider ChemSpider:JCRACLXVKBMSFI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL559958



BindingDB 50293773
PubChem 45268741
ZINC ZINC000043068613

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