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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL428884
CHEMBL428884
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N4O

Additional synonyms for CHEMBL428884 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N1CCNCC1)c2ccc(cc2)n3ccnc3
Standard InChI InChI=1S/C14H16N4O/c19-14(17-8-5-15-6-9-17)12-1-3-13(4-2-12) ...
Download InChI
Standard InChI Key PYVIEYKBGLOQRH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL428884

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
256.3 256.1324 0.92 2 50.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.31 -.07 -1.02 2 19 0.87

Structural Alerts

There are no structural alerts for CHEMBL428884

Compound Cross References

ChemSpider ChemSpider:PYVIEYKBGLOQRH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL428884



IBM Patent System B7BC8BCEE8646E0BDCBD349463871D78
Nikkaji J291.689D
PubChem 14664368
SureChEMBL SCHEMBL8536306

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