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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1968678
CHEMBL1968678
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N4O2

Additional synonyms for CHEMBL1968678 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=NNC(=O)N1\N=C\c2c(O)ccc3ccccc23
Standard InChI InChI=1S/C15H14N4O2/c1-2-14-17-18-15(21)19(14)16-9-12-11-6-4 ...
Download InChI
Standard InChI Key XUKUKFOUKQSITG-CXUHLZMHSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1968678

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
282.3 282.1117 1.87 3 83.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.28 - 3.12 3.05 3 21 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL1968678. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XUKUKFOUKQSITG-CXUHLZMHSA-N
PubChem SID: 521421

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1968678



SureChEMBL SCHEMBL14075815
ZINC ZINC000001650828

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