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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL104772
CHEMBL104772
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H19NO2

Additional synonyms for CHEMBL104772 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2c1
Standard InChI InChI=1S/C18H19NO2/c1-10-2-4-13-12(6-10)9-19-15-5-3-11-7-16( ...
Download InChI
Standard InChI Key MOAVPJVJZOZOSE-CRAIPNDOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL104772

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
281.4 281.1416 2.96 0 52.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.06 9.18 2.66 .92 2 21 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL104772. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MOAVPJVJZOZOSE-CRAIPNDOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL104772



BindingDB 50032520
IBM Patent System C38B30D788411559E84DB38192AE2548
PubChem 9860542
PubChem: Thomson Pharma 15418239 14824498
ZINC ZINC000013603416

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