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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL547470
CHEMBL547470
Compound Name DIHYDROEMETINE
ChEMBL Synonyms Dihydroemetine
Max Phase 0
Trade Names
Molecular Formula C29H38N2O4

Additional synonyms for CHEMBL547470 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=C(CC2NCCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1
Standard InChI InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5 ...
Download InChI
Standard InChI Key XXLZPUYGHQWHRN-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL547470

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
478.6 478.2832 4.96 7 52.19 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.86 3.95 2.24 2 35 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL547470. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XXLZPUYGHQWHRN-UHFFFAOYSA-N
Wikipedia Dehydroemetine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL547470



IBM Patent System F2141A4201D5B0445D653FBCFD27F177
PubChem 17558
SureChEMBL SCHEMBL13912590

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