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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245079
CHEMBL245079
Compound Name HUPERZINE B
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H20N2O

Additional synonyms for CHEMBL245079 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24
Standard InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-1 ...
Download InChI
Standard InChI Key YYWGABLTRMRUIT-HWWQOWPSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245079

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
256.4 256.1576 2.09 0 44.89 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.92 8.9 2.5 1.16 1 19 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL245079. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YYWGABLTRMRUIT-HWWQOWPSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245079



ACToR 103548-82-9
BindingDB 50199518
Brenda 38266
ChemicalBook CB61074192
DrugBank DB03348
IBM Patent System 94E5E9B7D0655CD4A06631284CE028D0
KEGG Ligand C09866
MolPort MolPort-020-005-695
PDBe HUB
PubChem 5462442
PubChem: Thomson Pharma 16035308
SureChEMBL SCHEMBL17272304
ZINC ZINC000003872828

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