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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449015
CHEMBL449015
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H22N2O2S3

Additional synonyms for CHEMBL449015 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccc(Sc2ccc(NS(=O)(=O)C)cc2CN(C)C)cc1
Standard InChI InChI=1S/C17H22N2O2S3/c1-19(2)12-13-11-14(18-24(4,20)21)5-10 ...
Download InChI
Standard InChI Key WNTGIUMXZUDPIG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449015

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
382.6 382.0843 3.99 7 49.41 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.79 8.84 3.03 1.62 2 24 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL449015. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WNTGIUMXZUDPIG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449015



BindingDB 50252119
PubChem 44568350
ZINC ZINC000040980498

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