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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL122676
CHEMBL122676
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H29NO2

Additional synonyms for CHEMBL122676 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1C[C@@H](O)c3ccccc3
Standard InChI InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-1 ...
Download InChI
Standard InChI Key OWGJQNXIWMMDTH-COPRSSIGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL122676

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
339.5 339.2198 4.09 6 43.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.14 3.32 .86 2 25 0.83

Structural Alerts

There are no structural alerts for CHEMBL122676

Compound Cross References

ChemSpider ChemSpider:OWGJQNXIWMMDTH-COPRSSIGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL122676



ChEBI 6507
FDA SRS J3ZM7K5LNB
IBM Patent System E9CE2DA69C9B037FBBDFA1CFBD55B8A4
KEGG Ligand C10156
Nikkaji J2.498.477J
PubChem 442646
PubChem: Thomson Pharma 28670571
SureChEMBL SCHEMBL893510
ZINC ZINC000004098588

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