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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL581088
CHEMBL581088
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H10N4O2S2

Additional synonyms for CHEMBL581088 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2cc(sc12)c3cccc(c3)S(=O)(=O)N
Standard InChI InChI=1S/C12H10N4O2S2/c13-12-11-9(15-6-16-12)5-10(19-11)7-2- ...
Download InChI
Standard InChI Key MQMXDJVOZKMSNT-UHFFFAOYSA-N

Sources

  • CO-ADD antimicrobial screening data
  • GSK Malaria Screening
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL581088

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
306.4 306.0245 1.59 2 111.96 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.85 5.04 .57 .56 3 20 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL581088. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MQMXDJVOZKMSNT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL581088



PubChem 44528665
ZINC ZINC000045301248

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