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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL79261
CHEMBL79261
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H26ClN3O5S

Additional synonyms for CHEMBL79261 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cc2OCCOc2c(c1)N3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3
Standard InChI InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32- ...
Download InChI
Standard InChI Key LYXKFNHUJJDTIA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL79261

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
492 491.1282 2.86 6 79.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.77 3.22 3.16 2 33 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL79261. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LYXKFNHUJJDTIA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL79261



BindingDB 85079
EPA CompTox Dashboard DTXSID00167208
FDA SRS ZB05V621UD
IBM Patent System DB19FF629D712DB2308BDF1143DFCA94
MolPort MolPort-044-830-638
Nikkaji J838.388J
PubChem 9848499
PubChem: Thomson Pharma 14810579
SureChEMBL SCHEMBL1082516

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