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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1171498
CHEMBL1171498
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22F3N3O4S

Additional synonyms for CHEMBL1171498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3)C#N)S(=O)(=O)C)C(F)(F) ...
Download SMILES
Standard InChI InChI=1S/C22H22F3N3O4S/c1-15(22(23,24)25)32-20-8-7-18(33(2,3 ...
Download InChI
Standard InChI Key LPIMMTVSTRQEMO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1171498

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
481.5 481.1283 3.25 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
- 1.5 2.38 2.38 2 33 0.65

Structural Alerts

There are no structural alerts for CHEMBL1171498

Compound Cross References

ChemSpider ChemSpider:LPIMMTVSTRQEMO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1171498



BindingDB 50322428
IBM Patent System 893865049A48A62D718C2A3171CD2E35
PubChem 46839164
PubChem: Thomson Pharma 99222492
SureChEMBL SCHEMBL4433638

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