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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL189568
CHEMBL189568
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H29N3O4S2

Additional synonyms for CHEMBL189568 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3ccnc3)cc2
Standard InChI InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(1 ...
Download InChI
Standard InChI Key XTEOJPUYZWEXFI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL189568

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
475.6 475.1599 5.07 10 90.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 1 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.32 6.75 4.04 2.01 3 32 0.41

Structural Alerts

There are 4 structural alerts for CHEMBL189568. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XTEOJPUYZWEXFI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL189568



BindingDB 50156173
Guide to Pharmacology 6918
IBM Patent System 4585438AFD51A6AB130DB234ABE1AF56
MolPort MolPort-042-665-790
Nikkaji J3.143.613C
PubChem 9804984
PubChem: Thomson Pharma 14761106
SureChEMBL SCHEMBL557591
ZINC ZINC000006467610

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