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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119455
CHEMBL119455
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H17NO

Additional synonyms for CHEMBL119455 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCc2cccc3c2[C@H]1Cc4cccc(O)c34
Standard InChI InChI=1S/C17H17NO/c1-18-9-8-11-4-2-6-13-16(11)14(18)10-12-5- ...
Download InChI
Standard InChI Key PCGXWSCASZVBJT-CQSZACIVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL119455

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
251.3 251.131 3.14 0 23.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.64 7.88 2.42 1.84 2 19 0.78

Structural Alerts

There are no structural alerts for CHEMBL119455

Compound Cross References

ChemSpider ChemSpider:PCGXWSCASZVBJT-CQSZACIVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119455



BindingDB 50016013
IBM Patent System FFB1BDE2AE62498BD017A330088886CD
Nikkaji J644.626D
PubChem 10015045
PubChem: Thomson Pharma 14995680
SureChEMBL SCHEMBL1348125
ZINC ZINC000000002530

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