ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL552298
CHEMBL552298
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H20F3N5O3S

Additional synonyms for CHEMBL552298 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(c1ccccc1C(F)(F)F)n2c(Nc3ccc(cc3)S(=O)(=O)N)nc4cc(ccc24)C( ...
Download SMILES
Standard InChI InChI=1S/C23H20F3N5O3S/c1-13(17-4-2-3-5-18(17)23(24,25)26)31 ...
Download InChI
Standard InChI Key MBTCJFAQKYTMFO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL552298

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
503.5 503.1239 4.15 6 133.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 8 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.99 4.55 3.24 3.24 4 35 0.36

Structural Alerts

There are no structural alerts for CHEMBL552298

Compound Cross References

ChemSpider ChemSpider:MBTCJFAQKYTMFO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL552298



BindingDB 50293745
PubChem 45271285

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