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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL155327
CHEMBL155327
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14N4O

Additional synonyms for CHEMBL155327 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Nc1ccccc1c2oncc2)C3=NCCN3
Standard InChI InChI=1S/C13H14N4O/c1-2-4-11(16-9-13-14-7-8-15-13)10(3-1)12- ...
Download InChI
Standard InChI Key LQBHYWDFUZWZET-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL155327

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
242.3 242.1168 1.76 4 62.45 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.29 .14 -1.82 2 18 0.86

Structural Alerts

There are no structural alerts for CHEMBL155327

Compound Cross References

ChemSpider ChemSpider:LQBHYWDFUZWZET-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL155327



BindingDB 50421597
IBM Patent System 69533A5CBD6BC40A2611E62B09FD93F6
Nikkaji J1.700.244I
PubChem 22493280
SureChEMBL SCHEMBL6366406
ZINC ZINC000013438356

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