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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL550054
CHEMBL550054
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H20N2O2

Additional synonyms for CHEMBL550054 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(OC(=O)N2CCN3CCC2CC3)c1
Standard InChI InChI=1S/C15H20N2O2/c1-12-3-2-4-14(11-12)19-15(18)17-10-9-16 ...
Download InChI
Standard InChI Key KBXCOZWHXPHSEU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL550054

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
260.3 260.1525 2.27 1 32.78 BASE


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
- 8.99 3.77 2.18 1 19 0.78

Structural Alerts

There are 2 structural alerts for CHEMBL550054. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KBXCOZWHXPHSEU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL550054



BindingDB 50296721
IBM Patent System 1EE6311EAB654D76F1BA0741BEDCBED1
PubChem 45270929
SureChEMBL SCHEMBL7554342
ZINC ZINC000043018394

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