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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28831
CHEMBL28831
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H24N2O3S

Additional synonyms for CHEMBL28831 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1N(CCCCN2CCC(C2)c3ccccc3)S(=O)(=O)c4ccccc14
Standard InChI InChI=1S/C21H24N2O3S/c24-21-19-10-4-5-11-20(19)27(25,26)23(2 ...
Download InChI
Standard InChI Key YRBNPVDPNYJOMH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL28831

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
384.5 384.1508 3.1 6 57.69 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.83 3.34 .99 2 27 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL28831. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YRBNPVDPNYJOMH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28831



BindingDB 50077658
Nikkaji J1.110.885G
PubChem 10068602
PubChem: Thomson Pharma 15053863
SureChEMBL SCHEMBL6914827

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