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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118091
CHEMBL118091
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H17NO2

Additional synonyms for CHEMBL118091 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2N3CCC(=O)C(=C3CCc2c1)C
Standard InChI InChI=1S/C15H17NO2/c1-10-13-5-3-11-9-12(18-2)4-6-14(11)16(13 ...
Download InChI
Standard InChI Key QIIKIKZTZRTDQO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118091

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
243.3 243.1259 2.78 1 29.54 NEUTRAL


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
- 1.14 2.32 2.32 1 18 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL118091. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QIIKIKZTZRTDQO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118091



BindingDB 50149338
PubChem 11160874
PubChem: Thomson Pharma 16240110
ZINC ZINC000013580662

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