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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL330274
CHEMBL330274
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H21NO2

Additional synonyms for CHEMBL330274 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1CCc2cccc3c2[C@@H]1Cc4ccc(O)c(O)c34
Standard InChI InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11 ...
Download InChI
Standard InChI Key BTGAJCKRXPNBFI-HNNXBMFYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL330274

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 3.99 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
9.44 7.96 2.72 2.13 2 22 0.82

Structural Alerts

There are 2 structural alerts for CHEMBL330274. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BTGAJCKRXPNBFI-HNNXBMFYSA-N
PubChem SID: 11111014

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL330274



BindingDB 50007425
Brenda 49602
ChEBI 125614
LINCS LSM-37167
Metabolights MTBLC125614
Nikkaji J360.407A
PubChem 5311191
ZINC ZINC000001735106

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