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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL515048
CHEMBL515048
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13ClN2O4S

Additional synonyms for CHEMBL515048 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OC)c2snnc2c3cc(Cl)c(O)cc3O
Standard InChI InChI=1S/C16H13ClN2O4S/c1-22-13-4-3-8(5-14(13)23-2)16-15(18- ...
Download InChI
Standard InChI Key UTWGFIMJBOZKAO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL515048

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
364.8 364.0285 3.95 4 84.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.59 - 2.4 1.36 3 24 0.73

Structural Alerts

There are no structural alerts for CHEMBL515048

Compound Cross References

ChemSpider ChemSpider:UTWGFIMJBOZKAO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL515048



BindingDB 50276573
IBM Patent System 4767148B18882550D93D2474742C56ED
PDBe YI5
PubChem 44468397
PubChem: Thomson Pharma 85748236
SureChEMBL SCHEMBL484616
ZINC ZINC000040848155

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