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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL561835
CHEMBL561835
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14N2O2

Additional synonyms for CHEMBL561835 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(NC(=O)c2ccccn2)ccc1C
Standard InChI InChI=1S/C14H14N2O2/c1-10-6-7-11(9-13(10)18-2)16-14(17)12-5- ...
Download InChI
Standard InChI Key MIPWAABDGPOHJQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL561835

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
242.3 242.1055 2.65 3 51.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.45 2.44 3.19 3.19 2 18 0.9

Structural Alerts

There are no structural alerts for CHEMBL561835

Compound Cross References

ChemSpider ChemSpider:MIPWAABDGPOHJQ-UHFFFAOYSA-N
PubChem SID: 85240648

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL561835



BindingDB 50293718
PubChem 44191178
PubChem: Thomson Pharma 85186892
ZINC ZINC000043067177

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