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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1300590
CHEMBL1300590
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL1300590 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(Cc1ccccc1)c2onc(n2)c3ccccc3
Standard InChI InChI=1S/C16H15N3O/c17-14(11-12-7-3-1-4-8-12)16-18-15(19-20- ...
Download InChI
Standard InChI Key GVHZOOKPKNWNPE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1300590

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
265.3 265.1215 2.98 4 64.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.94 2.22 2.21 3 20 0.79

Structural Alerts

There are no structural alerts for CHEMBL1300590

Compound Cross References

ChemSpider ChemSpider:GVHZOOKPKNWNPE-UHFFFAOYSA-N
PubChem SID: 24830838

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1300590



eMolecules 2862473
Mcule MCULE-1237886398
MolPort MolPort-002-466-898
PubChem 3474783

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