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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL574645
CHEMBL574645
Compound Name
ChEMBL Synonyms N-(Adamantanemethyloxypentyl)-Deoxynojirimycin
Max Phase 0
Trade Names
Molecular Formula C22H39NO5

Additional synonyms for CHEMBL574645 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC23CC4CC(CC(C4) ...
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Standard InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2- ...
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Standard InChI Key XVYLNHVEAOOEGI-FAIWKWDXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL574645

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
397.6 397.2828 1.15 9 93.39 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.72 6.86 2.76 2.63 0 28 0.44

Structural Alerts

There are 4 structural alerts for CHEMBL574645. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XVYLNHVEAOOEGI-FAIWKWDXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL574645



BindingDB 50299749
Brenda 138883 209214
IBM Patent System 15CB89E8BBFB3F1978A8149AE2F37E73
MolPort MolPort-044-562-021
PubChem 9822159
PubChem: Thomson Pharma 14781136
SureChEMBL SCHEMBL13777990
ZINC ZINC000033989734

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