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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL411504
CHEMBL411504
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H31N3O4S

Additional synonyms for CHEMBL411504 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1cc(ccn1)S(=O)(=O)c2ccc3c(c2)nc(n3CC4CCOCC4)C(C)(C)C
Standard InChI InChI=1S/C24H31N3O4S/c1-5-31-22-15-19(8-11-25-22)32(28,29)18 ...
Download InChI
Standard InChI Key ABBJGBXBPXOWOG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL411504

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
457.6 457.2035 4.39 6 83.31 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.38 4.14 4.14 3 32 0.55

Structural Alerts

There are no structural alerts for CHEMBL411504

Compound Cross References

ChemSpider ChemSpider:ABBJGBXBPXOWOG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL411504



BindingDB 50364081
IBM Patent System 332B210F673AB3FF4190FCB7CE7BFE3A
PubChem 24794709
PubChem: Thomson Pharma 49738446
SureChEMBL SCHEMBL13605940
ZINC ZINC000029048023

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