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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279136
CHEMBL279136
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14N2O2

Additional synonyms for CHEMBL279136 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccccc1c2occc2)C3=NCCN3
Standard InChI InChI=1S/C14H14N2O2/c1-2-5-13(18-10-14-15-7-8-16-14)11(4-1)1 ...
Download InChI
Standard InChI Key MXSYQDRTCADVLB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL279136

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 2.33 4 46.76 BASE


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
- 9.8 3.09 1.23 2 18 0.89

Structural Alerts

There are no structural alerts for CHEMBL279136

Compound Cross References

ChemSpider ChemSpider:MXSYQDRTCADVLB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279136



BindingDB 50000197
Nikkaji J1.693.295G
PubChem 44362286
ZINC ZINC000013437822

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