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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487894
CHEMBL487894
Compound Name DIPYRONE SODIUM
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N3NaO4S

Additional synonyms for CHEMBL487894 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CN(CS(=O)(=O)[O-])C1=C(C)N(C)N(C1=O)c2ccccc2
Standard InChI InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16 ...
Download InChI
Standard InChI Key DJGAAPFSPWAYTJ-UHFFFAOYSA-M

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487894

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL487894. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.719

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.509
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.302
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.284
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.266

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
311.4 311.094 0.77 4 84.54 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.32 3.9 -1.27 -4.76 2 21 0.84

Structural Alerts

There are 4 structural alerts for CHEMBL487894. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DJGAAPFSPWAYTJ-UHFFFAOYSA-M
PubChem SID: 11112965 SID: 144204310 SID: 144207695 SID: 170465672 SID: 26748775 SID: 57264368
Wikipedia Metamizole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487894



ACToR 68-89-3 57904-20-8 200335-24-6
Brenda 165949 123223
ChEBI 59033
ChemicalBook CB6715922 CB7741339
DrugBank DB04817
eMolecules 901777
EPA CompTox Dashboard DTXSID8020543
FDA SRS VSU62Z74ON
MolPort MolPort-001-794-652
Nikkaji J3.529G
PharmGKB PA166128206
PubChem 522325
PubChem: Thomson Pharma 14924439
SureChEMBL SCHEMBL24996

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