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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL520043
CHEMBL520043
Compound Name ALLOCRYPTOPINE
ChEMBL Synonyms Allocrytopine | Allocryptopine
Max Phase 0
Trade Names
Molecular Formula C21H23NO5

Additional synonyms for CHEMBL520043 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC
Standard InChI InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14 ...
Download InChI
Standard InChI Key HYBRYAPKQCZIAE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL520043

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
369.4 369.1576 2.85 2 57.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.86 1.36 .78 2 27 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL520043. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HYBRYAPKQCZIAE-UHFFFAOYSA-N
PubChem SID: 24804544

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL520043



ACToR 24240-04-8 485-91-6
BindingDB 50130203
Brenda 29720
ChEBI 17390
eMolecules 769002
FDA SRS EK27J8ROYB
IBM Patent System 847B9870DBA9800775B73AB49478DBB1
KEGG Ligand C02134
Mcule MCULE-6414657551
Metabolights MTBLC17390
MolPort MolPort-001-742-532
Nikkaji J12.568G
PubChem 98570
PubChem: Thomson Pharma 15473280
Rhea 17390
SureChEMBL SCHEMBL673252
ZINC ZINC000019204597

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