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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1172199
CHEMBL1172199
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H21F7N2O4S

Additional synonyms for CHEMBL1172199 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3F)C(F)(F)F)S(=O)(=O)C)C ...
Download SMILES
Standard InChI InChI=1S/C22H21F7N2O4S/c1-13(21(24,25)26)35-19-6-4-15(36(2,3 ...
Download InChI
Standard InChI Key WVYSNOLVBZRZDR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1172199

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
542.5 542.111 4.54 5 66.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 1 6 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .18 3.05 3.05 2 36 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL1172199. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WVYSNOLVBZRZDR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1172199



BindingDB 50322430
IBM Patent System 67F6BBE6F41477A2E3FDA693FAACC448
PubChem 46839298
PubChem: Thomson Pharma 99222639
SureChEMBL SCHEMBL4425001

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