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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL287651
CHEMBL287651
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23NO2

Additional synonyms for CHEMBL287651 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CNCC(O)COc1cccc2ccccc12
Standard InChI InChI=1S/C17H23NO2/c1-13(2)10-18-11-15(19)12-20-17-9-5-7-14- ...
Download InChI
Standard InChI Key BBNJVDLLHMJGCV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL287651

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
273.4 273.1729 2.83 7 41.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.86 9.17 3.41 1.56 2 20 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL287651. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BBNJVDLLHMJGCV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL287651



BindingDB 81886
eMolecules 27641776
Mcule MCULE-8872406706
PubChem 105110

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