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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL181560
CHEMBL181560
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H24N2O4S

Additional synonyms for CHEMBL181560 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=S(=O)(c1ccccc1)n2ccc3c(OCCNC4CCOCC4)cccc23
Standard InChI InChI=1S/C21H24N2O4S/c24-28(25,18-5-2-1-3-6-18)23-13-9-19-20 ...
Download InChI
Standard InChI Key GFRRIQQMMDFSHX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL181560

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
400.5 400.1457 3.03 7 69.56 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
- 8.57 3.12 1.92 3 28 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL181560. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GFRRIQQMMDFSHX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL181560



BindingDB 50161485
IBM Patent System 63214BAF853FD92B8E18EC7C0E6E9B2D
PubChem 10157824
PubChem: Thomson Pharma 15150985
SureChEMBL SCHEMBL5755467
ZINC ZINC000001553149

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