ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL517583
CHEMBL517583
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13ClN2O3S

Additional synonyms for CHEMBL517583 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
Standard InChI InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-2 ...
Download InChI
Standard InChI Key RFRZSMIYYCXYNL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL517583

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
348.8 348.0335 4.34 4 75.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.62 - 3.77 2.76 3 23 0.73

Structural Alerts

There are no structural alerts for CHEMBL517583

Compound Cross References

ChemSpider ChemSpider:RFRZSMIYYCXYNL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL517583



BindingDB 50276571
Brenda 169455
ChEBI 90538
IBM Patent System C798F11B8C4818F24742CB4E08670940
PDBe BZ8
PubChem 44590680
SureChEMBL SCHEMBL485423
ZINC ZINC000040392358

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