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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL104141
CHEMBL104141
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H25NO2

Additional synonyms for CHEMBL104141 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1Cc2c(C)cccc2[C@H]3[C@H]1CCc4cc(O)c(O)cc34
Standard InChI InChI=1S/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11 ...
Download InChI
Standard InChI Key IURHNFGBYOFFDB-WIYYLYMNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL104141

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
323.4 323.1885 4.08 2 43.7 NEUTRAL


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
10.07 8.07 2.89 2.2 2 24 0.82

Structural Alerts

There are 2 structural alerts for CHEMBL104141. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IURHNFGBYOFFDB-WIYYLYMNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL104141



BindingDB 50032516
Nikkaji J668.704K
PubChem 10314127
PubChem: Thomson Pharma 15323063

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