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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1488558
CHEMBL1488558
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H12BrNO5S2

Additional synonyms for CHEMBL1488558 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNS(=O)(=O)c1cc(Br)ccc1[S+]([O-])c2ccccc2C(=O)O
Standard InChI InChI=1S/C14H12BrNO5S2/c1-16-23(20,21)13-8-9(15)6-7-12(13)22 ...
Download InChI
Standard InChI Key RKQQOWLIGPREBW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1488558

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
418.3 416.934 2.22 5 100.54 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.76 - 1.39 -1.75 2 23 0.78

Structural Alerts

There are 8 structural alerts for CHEMBL1488558. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RKQQOWLIGPREBW-UHFFFAOYSA-N
PubChem SID: 26731088

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1488558



eMolecules 1113742
Mcule MCULE-8809085799
MolPort MolPort-001-842-742
PubChem 2729754

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