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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL440678
CHEMBL440678
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N4O2

Additional synonyms for CHEMBL440678 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1NC(=O)NCCc2c[nH]cn2
Standard InChI InChI=1S/C13H16N4O2/c1-19-12-5-3-2-4-11(12)17-13(18)15-7-6-1 ...
Download InChI
Standard InChI Key XQMDXRYDYUXFEH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL440678

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
260.3 260.1273 0.86 5 79.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.61 7.25 .39 .09 2 19 0.75

Structural Alerts

There are no structural alerts for CHEMBL440678

Compound Cross References

ChemSpider ChemSpider:XQMDXRYDYUXFEH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL440678



PubChem 44305831

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