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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL479937
CHEMBL479937
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H22N4O

Additional synonyms for CHEMBL479937 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(N1CCCCC1)c2nc3c(cccc3[nH]2)C(=O)N
Standard InChI InChI=1S/C16H22N4O/c1-16(2,20-9-4-3-5-10-20)15-18-12-8-6-7-1 ...
Download InChI
Standard InChI Key DGRRONUEGQIKCT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL479937

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
286.4 286.1794 2.38 3 75.01 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.6 3.09 1.64 2 21 0.91

Structural Alerts

There are no structural alerts for CHEMBL479937

Compound Cross References

ChemSpider ChemSpider:DGRRONUEGQIKCT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL479937



BindingDB 50251695
PubChem 44568000
ZINC ZINC000040936594

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