ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL353595
CHEMBL353595
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16N2O

Additional synonyms for CHEMBL353595 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)cc(OCc2nc3ccccc3[nH]2)c1
Standard InChI InChI=1S/C16H16N2O/c1-11-7-12(2)9-13(8-11)19-10-16-17-14-5-3 ...
Download InChI
Standard InChI Key OSBPJCWTJGMYHN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL353595

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
252.3 252.1263 3.76 3 37.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.41 4.9 4.34 4.34 3 19 0.77

Structural Alerts

There are no structural alerts for CHEMBL353595

Compound Cross References

ChemSpider ChemSpider:OSBPJCWTJGMYHN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL353595



BindingDB 50404942
eMolecules 31514010
Mcule MCULE-3163083331
PubChem 33745840
ZINC ZINC000026474405

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