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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL108939
CHEMBL108939
Compound Name
ChEMBL Synonyms LY-487379
Max Phase 0
Trade Names
Molecular Formula C21H19F3N2O4S

Additional synonyms for CHEMBL108939 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F
Standard InChI InChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17( ...
Download InChI
Standard InChI Key ALMACYDZFBMGOR-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL108939

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
452.5 452.1018 3.93 9 77.11 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.49 3.53 3.53 3 31 0.49

Structural Alerts

There are 1 structural alerts for CHEMBL108939. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ALMACYDZFBMGOR-UHFFFAOYSA-N
Wikipedia LY-487,379

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL108939



BindingDB 50130608
EPA CompTox Dashboard DTXSID10431366
Guide to Pharmacology 1402
IBM Patent System 3CA1EB3924E03826B53A22B95D818E79
MolPort MolPort-019-996-242
PubChem 9825084
PubChem: Drugs of the Future 99431556
PubChem: Thomson Pharma 14784230
SureChEMBL SCHEMBL3805847
ZINC ZINC000001494188

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