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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL566064
CHEMBL566064
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21N3O3S3

Additional synonyms for CHEMBL566064 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1nc(cs1)c2ccc(cc2)S(=O)(=O)N3CCCCCC3)c4cccs4
Standard InChI InChI=1S/C20H21N3O3S3/c24-19(18-6-5-13-27-18)22-20-21-17(14- ...
Download InChI
Standard InChI Key SULMLRBYXGQSKE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL566064

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
447.6 447.0745 4.69 5 79.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.1 1.2 5.68 4.44 3 29 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL566064. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SULMLRBYXGQSKE-UHFFFAOYSA-N
PubChem SID: 26668894 SID: 4255053

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL566064



BindingDB 50303385
eMolecules 30411558 1433412
Mcule MCULE-7251211916
MolPort MolPort-000-829-299 MolPort-000-428-549
PubChem 1161245
SureChEMBL SCHEMBL17073122
ZINC ZINC000008914268

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