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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3307085
CHEMBL3307085
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N4O2

Additional synonyms for CHEMBL3307085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1nn(CCC(=O)O)nc1c2ccccc2
Standard InChI InChI=1S/C13H16N4O2/c1-16(2)13-12(10-6-4-3-5-7-10)14-17(15-1 ...
Download InChI
Standard InChI Key PTTQFGUARQDXSA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3307085

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 1.49 5 71.25 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.14 2.41 2 -1.09 2 19 0.88

Structural Alerts

There are no structural alerts for CHEMBL3307085

Compound Cross References

ChemSpider ChemSpider:PTTQFGUARQDXSA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3307085



PubChem 12461620
ZINC ZINC000169333116

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