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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL552033
CHEMBL552033
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H18N6O2S2

Additional synonyms for CHEMBL552033 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Nc2nc(Sc3ccc(NS(=O)(=O)C)cc3)nc4ccccc24)n[nH]1
Standard InChI InChI=1S/C19H18N6O2S2/c1-12-11-17(24-23-12)21-18-15-5-3-4-6- ...
Download InChI
Standard InChI Key XUAORJVHYWCADO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL552033

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
426.5 426.0933 3.93 6 112.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.42 4.72 3.94 3.65 4 29 0.4

Structural Alerts

There are 1 structural alerts for CHEMBL552033. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XUAORJVHYWCADO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL552033



BindingDB 50293687
IBM Patent System 84EB40A7B10EB698EB8B3D5A8ECB108E D35E37AD3004518C462A8466BA7A8E8C
PubChem 10159519
PubChem: Thomson Pharma 15152680
SureChEMBL SCHEMBL2203460
ZINC ZINC000034351078

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