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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1581319
CHEMBL1581319
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13N3O2

Additional synonyms for CHEMBL1581319 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccccc1c2onc(n2)c3ccncc3
Standard InChI InChI=1S/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20- ...
Download InChI
Standard InChI Key KGGKTXHZJKALQU-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1581319

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
267.3 267.1008 3.2 4 61.04 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .68 2.88 2.88 3 20 0.73

Structural Alerts

There are no structural alerts for CHEMBL1581319

Compound Cross References

ChemSpider ChemSpider:KGGKTXHZJKALQU-UHFFFAOYSA-N
PubChem SID: 14723805

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1581319



BindingDB 138359
eMolecules 1511642
Mcule MCULE-4648270314
MolPort MolPort-001-607-933
PDBe 3M4
PubChem 891438
SureChEMBL SCHEMBL12155351
ZINC ZINC000000466974

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