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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442776
CHEMBL2442776
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H23NO3

Additional synonyms for CHEMBL2442776 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1N[C@H](CCCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI InChI=1S/C15H23NO3/c1-10-13(17)15(19)14(18)12(16-10)9-5-8-11 ...
Download InChI
Standard InChI Key QBPZWWWMCXGUGR-URWOTSEESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442776

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
265.4 265.1678 0.45 4 72.72 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.92 8.46 2.22 1.12 1 19 0.64

Structural Alerts

There are no structural alerts for CHEMBL2442776

Compound Cross References

ChemSpider ChemSpider:QBPZWWWMCXGUGR-URWOTSEESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442776



BindingDB 50442351
Nikkaji J3.270.271F
PubChem 73292087
ZINC ZINC000096286028

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