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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL513691
CHEMBL513691
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14N4

Additional synonyms for CHEMBL513691 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1[C@H](Cn2ccnc12)c3ccccc3c4cncnc4
Standard InChI InChI=1S/C16H14N4/c1-2-4-15(13-8-17-11-18-9-13)14(3-1)12-7-1 ...
Download InChI
Standard InChI Key OUQNCXBFEAQBPY-GFCCVEGCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL513691

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
262.3 262.1218 2.68 2 43.6 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.4 1.89 1.59 3 20 0.71

Structural Alerts

There are no structural alerts for CHEMBL513691

Compound Cross References

ChemSpider ChemSpider:OUQNCXBFEAQBPY-GFCCVEGCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513691



BindingDB 50258559
PubChem 44574074
ZINC ZINC000040394709

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