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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114166
CHEMBL114166
Compound Name
ChEMBL Synonyms SK&F-104078 | SK-104078
Max Phase 0
Trade Names
Molecular Formula C16H22ClNO

Additional synonyms for CHEMBL114166 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCc2c(Cl)ccc(OCC=C(C)C)c2CC1
Standard InChI InChI=1S/C16H22ClNO/c1-12(2)8-11-19-16-5-4-15(17)13-6-9-18(3 ...
Download InChI
Standard InChI Key MBYSTKNEMJZSIK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL114166

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
279.8 279.139 3.72 3 12.47 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.89 3.5 3.39 1 19 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL114166. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MBYSTKNEMJZSIK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114166



ACToR 110857-22-2
BindingDB 50030623
ChEBI 125603
EPA CompTox Dashboard DTXSID40149402
FDA SRS 22XBK6DY1E
IBM Patent System 89B80EFCFD76ADB23029E68784DA088C
LINCS LSM-37148
Nikkaji J247.973G
PubChem 122295
PubChem: Thomson Pharma 14824432
SureChEMBL SCHEMBL8091302

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