ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL106116
CHEMBL106116
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H19NO2

Additional synonyms for CHEMBL106116 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc12
Standard InChI InChI=1S/C18H19NO2/c1-10-3-2-4-12-14(10)9-19-15-6-5-11-7-16( ...
Download InChI
Standard InChI Key LYRRSOZNQRVMQC-CRAIPNDOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL106116

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
281.4 281.1416 2.96 0 52.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.08 9.06 2.75 1.14 2 21 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL106116. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LYRRSOZNQRVMQC-CRAIPNDOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL106116



BindingDB 50032523
IBM Patent System E2FE06FCA6646CB40F08FC0EF2BA1EDE
PubChem 9970963
PubChem: Thomson Pharma 14972944 14948172
ZINC ZINC000013478190

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