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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL97
CHEMBL97
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H24N2O2

Additional synonyms for CHEMBL97 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1
Standard InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)1 ...
Download InChI
Standard InChI Key LOUPRKONTZGTKE-LHFMAAMQSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL97

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
324.4 324.1838 3.17 4 45.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 9.28 2.82 .98 2 24 0.88

Structural Alerts

There are 3 structural alerts for CHEMBL97. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LOUPRKONTZGTKE-LHFMAAMQSA-N
PubChem SID: 11111707 SID: 11111708 SID: 29215467 SID: 50109862
Wikipedia Quinidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL97



Atlas quinidine
BindingDB 50017681
ChemicalBook CB9208047
eMolecules 29700067
IBM Patent System 826BBFAAAB584651A900F21EB69130ED
Mcule MCULE-3072325944
MolPort MolPort-003-901-021
Nikkaji J1.014.792A
PubChem 3036746
PubChem: Thomson Pharma 56437905
SureChEMBL SCHEMBL1695442

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