ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL72683
CHEMBL72683
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H9N3

Additional synonyms for CHEMBL72683 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc(nc1)c2nc3ccccc3[nH]2
Standard InChI InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-1 ...
Download InChI
Standard InChI Key YNFBMDWHEHETJW-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL72683

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
195.2 195.0796 2.62 1 41.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.79 4.32 2.15 2.14 3 15 0.65

Structural Alerts

There are no structural alerts for CHEMBL72683

Compound Cross References

ChemSpider ChemSpider:YNFBMDWHEHETJW-UHFFFAOYSA-N
PubChem SID: 14730449

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL72683



ACToR 1137-68-4
BindingDB 50078834
Brenda 12180
ChemicalBook CB2161563
eMolecules 483625
EPA CompTox Dashboard DTXSID50150529
IBM Patent System A24C151BD267F2F483B05DCB64D91C57
Mcule MCULE-8254498635
MolPort MolPort-001-665-646
Nikkaji J203.388G
NMRShiftDB 10019156
PubChem 70821
PubChem: Thomson Pharma 14797397
SureChEMBL SCHEMBL124947
ZINC ZINC000000225950

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