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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL246847
CHEMBL246847
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H15F4N5O2S

Additional synonyms for CHEMBL246847 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(Nc2ccc(cc2)C(=O)Nc3nc(cs3)c4cccc(c4F)C(F)(F)F)ncn1
Standard InChI InChI=1S/C22H15F4N5O2S/c1-33-18-9-17(27-11-28-18)29-13-7-5-1 ...
Download InChI
Standard InChI Key GGCIIQXBBQNDKK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL246847

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
489.5 489.0883 5.54 7 117.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.05 3.68 6.69 6.13 4 34 0.33

Structural Alerts

There are 2 structural alerts for CHEMBL246847. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GGCIIQXBBQNDKK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL246847



BindingDB 50219643
PubChem 44442710
ZINC ZINC000028952838

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