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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442329
CHEMBL442329
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H7N3O2

Additional synonyms for CHEMBL442329 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc2C(=O)NNC(=O)c12
Standard InChI InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9 ...
Download InChI
Standard InChI Key HWYHZTIRURJOHG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL442329

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
177.2 177.0538 -0.71 0 84.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.55 - -.25 -.25 1 13 0.46

Structural Alerts

There are 5 structural alerts for CHEMBL442329. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HWYHZTIRURJOHG-UHFFFAOYSA-N
PubChem SID: 144208138 SID: 17388944 SID: 89853214
Wikipedia Luminol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442329



ACToR 20666-12-0 521-31-3
BindingDB 50125759
eMolecules 605124 477131
EPA CompTox Dashboard DTXSID5024504
FDA SRS 5EXP385Q4F
IBM Patent System 1A76A3AB328D8621A42B06AE403F0C04
Mcule MCULE-7859112149
MolPort MolPort-001-759-850 MolPort-019-938-040 MolPort-003-890-757
Nikkaji J9.432C
NMRShiftDB 30096626
PubChem 10638
PubChem: Thomson Pharma 15219615
SureChEMBL SCHEMBL20086
ZINC ZINC000012405253

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