ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL280522
CHEMBL280522
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H26N2O2

Additional synonyms for CHEMBL280522 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34
Standard InChI InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)1 ...
Download InChI
Standard InChI Key LJOQGZACKSYWCH-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL280522

Alternate Forms of Compound in ChEMBL


CHEMBL280522

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
326.4 326.1994 3.12 4 45.59 NEUTRAL


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
12.9 8.49 .2 -.98 2 24 0.94

Compound Cross References

ChemSpider ChemSpider:LJOQGZACKSYWCH-UHFFFAOYSA-N
Wikipedia Dihydroquinidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL280522



ACToR 522-66-7
eMolecules 6877918 1987145
IBM Patent System 1C9A5411641D2983A095FF7AF07050B6 1633228442A962DD249ACC18CDF58E8D
Mcule MCULE-7528877045
MolPort MolPort-004-946-958
NMRShiftDB 10017692
PubChem 3649
PubChem: Thomson Pharma 163622067
SureChEMBL SCHEMBL308963

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