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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL344551
CHEMBL344551
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14N4O

Additional synonyms for CHEMBL344551 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccccc1c2cc[nH]n2)C3=NCCN3
Standard InChI InChI=1S/C13H14N4O/c1-2-4-12(18-9-13-14-7-8-15-13)10(3-1)11- ...
Download InChI
Standard InChI Key YDKBQJBGZGYDNW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL344551

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 1.46 4 62.3 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.38 9.78 2.15 .3 2 18 0.85

Structural Alerts

There are no structural alerts for CHEMBL344551

Compound Cross References

ChemSpider ChemSpider:YDKBQJBGZGYDNW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL344551



BindingDB 50000205
Nikkaji J1.693.301E
PubChem 44362150
ZINC ZINC000013437839

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