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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL331161
CHEMBL331161
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25NO2

Additional synonyms for CHEMBL331161 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@H](CC(=O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3
Standard InChI InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-1 ...
Download InChI
Standard InChI Key IDEMKXUAULKYJV-BGYRXZFFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL331161

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
335.5 335.1885 4.39 6 37.38 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.42 3.9 1.91 2 25 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL331161. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IDEMKXUAULKYJV-BGYRXZFFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL331161



ACToR 579-21-5
ChEBI 6508
EPA CompTox Dashboard DTXSID10206617
FDA SRS 4XWB84090T
IBM Patent System DFCD5D89E97B8E1FBEF4B789FD7AE7B0
KEGG Ligand C10157
MolPort MolPort-019-998-919
Nikkaji J215.842F
PubChem 442647
SureChEMBL SCHEMBL3448367
ZINC ZINC000008463982

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