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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL25554
CHEMBL25554
Compound Name
ChEMBL Synonyms WB-4101
Max Phase 0
Trade Names
Molecular Formula C19H23NO5

Additional synonyms for CHEMBL25554 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(OC)c1OCCNCC2COc3ccccc3O2
Standard InChI InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20- ...
Download InChI
Standard InChI Key GYSZUJHYXCZAKI-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL25554

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
345.4 345.1576 2.51 8 58.18 NEUTRAL


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
- 7.61 2.9 2.49 2 25 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL25554. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GYSZUJHYXCZAKI-UHFFFAOYSA-N
PubChem SID: 124879833 SID: 26751986 SID: 90341701

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL25554



ACToR 613-67-2
BindingDB 69602
ChEBI 64098
EPA CompTox Dashboard DTXSID1043885
Guide to Pharmacology 499
IBM Patent System DD184763ED57313D1AC71FE1C7239254
LINCS LSM-15338
Nikkaji J23.584I
PubChem 5685
PubChem: Drugs of the Future 12012584
PubChem: Thomson Pharma 14778240
SureChEMBL SCHEMBL800982

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