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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1078685
CHEMBL1078685
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H8N6

Additional synonyms for CHEMBL1078685 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3
Standard InChI InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9 ...
Download InChI
Standard InChI Key UBVZQGOVTLIHLH-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1078685

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
248.3 248.081 1.8 2 91.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.47 1.53 1.27 3 19 0.75

Structural Alerts

There are no structural alerts for CHEMBL1078685

Compound Cross References

ChemSpider ChemSpider:UBVZQGOVTLIHLH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1078685



BindingDB 50311275
Brenda 113001 25437
ChemicalBook CB32627893
DrugBank DB01685
DrugCentral 4888
EPA CompTox Dashboard DTXSID80206462
FDA SRS 0J877412JV
IBM Patent System 0B3EE8FC3906AA0DF3A11B47D02BED66
LINCS LSM-45827
MolPort MolPort-042-652-642 MolPort-044-561-844 MolPort-042-624-147
Nikkaji J2.062.215F
PDBe FYX
PubChem 5288320
PubChem: Thomson Pharma 50085085 136333982
SureChEMBL SCHEMBL18056618 SCHEMBL860420
ZINC ZINC000013536586

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