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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL540982
CHEMBL540982
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H20FNS

Additional synonyms for CHEMBL540982 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCc1sc2ccccc2c1Cc3ccc(F)cc3
Standard InChI InChI=1S/C19H20FNS/c1-21(2)12-11-19-17(13-14-7-9-15(20)10-8- ...
Download InChI
Standard InChI Key AWYSEPZPTVMKBT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL540982

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
313.4 313.13 4.74 5 3.24 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.17 4.92 3.16 3 22 0.66

Structural Alerts

There are no structural alerts for CHEMBL540982

Compound Cross References

ChemSpider ChemSpider:AWYSEPZPTVMKBT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL540982



BindingDB 50297306
IBM Patent System FED77D58DBB651A32CE0999D23415854
PubChem 11544156
PubChem: Thomson Pharma 16646332
SureChEMBL SCHEMBL4850678
ZINC ZINC000034658170

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