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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1400298
CHEMBL1400298
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H11N3O

Additional synonyms for CHEMBL1400298 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2ccccc2c1N=Nc3ccccn3
Standard InChI InChI=1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-1 ...
Download InChI
Standard InChI Key LLYOXZQVOKALCD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1400298

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
249.3 249.0902 4.36 2 57.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.86 2.08 3.04 3.02 3 19 0.69

Structural Alerts

There are 6 structural alerts for CHEMBL1400298. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LLYOXZQVOKALCD-UHFFFAOYSA-N
PubChem SID: 17386470

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1400298



BindingDB 48080
EPA CompTox Dashboard DTXSID5058933
IBM Patent System A3CE575D88F528F38A14BCB34D88508D
Mcule MCULE-5810924848
MolPort MolPort-006-110-350
ZINC ZINC000242548449

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