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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13159
CHEMBL13159
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N4O

Additional synonyms for CHEMBL13159 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)(C)CCn1cnc2c(O)ncnc12
Standard InChI InChI=1S/C12H18N4O/c1-4-12(2,3)5-6-16-8-15-9-10(16)13-7-14-1 ...
Download InChI
Standard InChI Key IKHLVJLISFXSJF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13159

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
234.3 234.1481 2.36 4 63.83 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.25 9.22 1.56 -.55 2 17 0.88

Structural Alerts

There are no structural alerts for CHEMBL13159

Compound Cross References

ChemSpider ChemSpider:IKHLVJLISFXSJF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13159



BindingDB 50041099
PubChem 44268674
ZINC ZINC000013735757

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