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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1290284
CHEMBL1290284
Compound Name LEONURINE
ChEMBL Synonyms Leonurine
Max Phase 0
Trade Names
Molecular Formula C14H21N3O5

Additional synonyms for CHEMBL1290284 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(OC)c1O)C(=O)OCCCCNC(=N)N
Standard InChI InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22 ...
Download InChI
Standard InChI Key WNGSUWLDMZFYNZ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1290284

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
311.3 311.1481 0.83 8 126.89 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.26 13.32 1.7 -.34 1 22 0.24

Structural Alerts

There are 8 structural alerts for CHEMBL1290284. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WNGSUWLDMZFYNZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1290284



ACToR 24697-74-3
ChEBI 80843
ChemicalBook CB1547245
eMolecules 32452371
EPA CompTox Dashboard DTXSID70179434
FDA SRS 09Q5W34QDA
IBM Patent System 84206203AB4A6D5AC233EB11C20DCF7F
KEGG Ligand C16985
MolPort MolPort-003-986-659 MolPort-028-751-518
Nikkaji J19.938I
PubChem 161464
PubChem: Drugs of the Future 24714907
PubChem: Thomson Pharma 14943448
SureChEMBL SCHEMBL2685302
ZINC ZINC000005998954

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