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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2425529
CHEMBL2425529
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H12N4O2

Additional synonyms for CHEMBL2425529 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1c(C#N)c(cc(c2ccc[nH]2)c1[N+](=O)[O-])c3ccccc3
Standard InChI InChI=1S/C17H12N4O2/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4 ...
Download InChI
Standard InChI Key OQLOROQGWGGZMY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2425529

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
304.3 304.096 3.71 3 108.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.83 2.83 3 23 0.44

Structural Alerts

There are 8 structural alerts for CHEMBL2425529. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OQLOROQGWGGZMY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2425529



PubChem 73346200
ZINC ZINC000096931782

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