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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL106836
CHEMBL106836
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H17NO3

Additional synonyms for CHEMBL106836 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2CN[C@@H]3CCc4cc(O)c(O)cc4[C@H]3c2c1
Standard InChI InChI=1S/C17H17NO3/c19-11-3-1-10-8-18-14-4-2-9-5-15(20)16(21 ...
Download InChI
Standard InChI Key CHIBSDMOHJPZGC-RHSMWYFYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL106836

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
283.3 283.1208 2.35 0 72.72 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.8 9.15 1.47 -.29 2 21 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL106836. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CHIBSDMOHJPZGC-RHSMWYFYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL106836



BindingDB 50032521
PubChem 10356457
PubChem: Thomson Pharma 15369143
ZINC ZINC000013603413

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