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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL423172
CHEMBL423172
Compound Name MEGAZOL
ChEMBL Synonyms Megazol
Max Phase 0
Trade Names
Molecular Formula C6H6N6O2S

Additional synonyms for CHEMBL423172 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1c(ncc1[N+](=O)[O-])c2nnc(N)s2
Standard InChI InChI=1S/C6H6N6O2S/c1-11-3(12(13)14)2-8-4(11)5-9-10-6(7)15-5 ...
Download InChI
Standard InChI Key VDZZTXBMKRQEPO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL423172

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
226.2 226.0273 0.43 2 112.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .97 1.42 1.42 2 15 0.59

Structural Alerts

There are 5 structural alerts for CHEMBL423172. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VDZZTXBMKRQEPO-UHFFFAOYSA-N
PubChem SID: 139891

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL423172



ACToR 19622-55-0
Brenda 57907
EPA CompTox Dashboard DTXSID50173298
PubChem 29698
PubChem: Drugs of the Future 81044359
PubChem: Thomson Pharma 15390704
SureChEMBL SCHEMBL11696315
ZINC ZINC000017061909

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