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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL54575
CHEMBL54575
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25NO3

Additional synonyms for CHEMBL54575 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(C(=O)NC2(CCC2)C(=O)c3cc(C)cc(C)c3)c1C
Standard InChI InChI=1S/C22H25NO3/c1-14-11-15(2)13-17(12-14)20(24)22(9-6-10 ...
Download InChI
Standard InChI Key PZYWGXPZWGPWHS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL54575

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
351.4 351.1834 4.75 5 55.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.43 - 3.38 3.38 2 26 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL54575. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PZYWGXPZWGPWHS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL54575



BindingDB 50128301
EPA CompTox Dashboard DTXSID00658222
Nikkaji J2.007.278D
PubChem 44298640
SureChEMBL SCHEMBL12023852
ZINC ZINC000013490023

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