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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1684526
CHEMBL1684526
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22N6O2S

Additional synonyms for CHEMBL1684526 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc2cc([nH]c2c1)c3n[nH]c4ccc(NS(=O)(=O)c5c(C)nn(C)c5C)cc3 ...
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Standard InChI InChI=1S/C22H22N6O2S/c1-12-5-6-15-10-20(23-19(15)9-12)21-17- ...
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Standard InChI Key XBKNXSUAAUFEJN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1684526

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
434.5 434.1525 4.17 4 108.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.08 1.14 1.42 1.34 5 31 0.39

Structural Alerts

There are 1 structural alerts for CHEMBL1684526. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XBKNXSUAAUFEJN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1684526



BindingDB 50338110
ZINC ZINC000066076327

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