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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1172998
CHEMBL1172998
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19F4N3O4S

Additional synonyms for CHEMBL1172998 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)c1ccc(OCC(F)(F)F)c(c1)C(=O)N2CCN(CC2)c3ccc(cc3F)C# ...
Download SMILES
Standard InChI InChI=1S/C21H19F4N3O4S/c1-33(30,31)15-3-5-19(32-13-21(23,24) ...
Download InChI
Standard InChI Key XWUWFTNLBIWYTM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1172998

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
485.5 485.1032 3 5 90.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.31 2.31 2 33 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL1172998. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XWUWFTNLBIWYTM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1172998



BindingDB 50322426
IBM Patent System E95CD8D787355E15F34573C1022D3C71
PubChem 46839029
PubChem: Thomson Pharma 99222341
SureChEMBL SCHEMBL4425906
ZINC ZINC000053243972

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