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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113566
CHEMBL113566
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H27NO3

Additional synonyms for CHEMBL113566 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C(=O)C(=O)CCCCCCOc1ccc(cc1)c2ccccc2
Standard InChI InChI=1S/C22H27NO3/c1-23(2)22(25)21(24)12-8-3-4-9-17-26-20-1 ...
Download InChI
Standard InChI Key WNFPRQUEDLLACK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL113566

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
353.5 353.1991 4.34 10 46.61 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.34 5.34 2 26 0.47

Structural Alerts

There are 11 structural alerts for CHEMBL113566. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WNFPRQUEDLLACK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113566



BindingDB 50221988
PubChem 44341042
ZINC ZINC000013553319

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