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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL104571
CHEMBL104571
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H21NO2

Additional synonyms for CHEMBL104571 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1ccc2CN[C@@H]3CCc4cc(O)c(O)cc4[C@H]3c2c1
Standard InChI InChI=1S/C19H21NO2/c1-2-11-3-4-13-10-20-16-6-5-12-8-17(21)18 ...
Download InChI
Standard InChI Key CMTLMUAHYIMWAR-VQIMIIECSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL104571

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
295.4 295.1572 3.21 1 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
10.08 8.97 3.33 1.79 2 22 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL104571. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CMTLMUAHYIMWAR-VQIMIIECSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL104571



BindingDB 50032517
IBM Patent System C5FF89856081D1F085F152582FB69F43
PubChem 10379766
PubChem: Thomson Pharma 15394622
ZINC ZINC000013603411

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