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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL565048
CHEMBL565048
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18N6O3S

Additional synonyms for CHEMBL565048 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1ccc2c(c1)nc(Nc3ccc(cc3)S(=O)(=O)N)n2Cc4ccccn4
Standard InChI InChI=1S/C20H18N6O3S/c21-19(27)13-4-9-18-17(11-13)25-20(26(1 ...
Download InChI
Standard InChI Key OUHJJJPUPZDCJG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL565048

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
422.5 422.1161 1.97 6 145.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10 4.87 1.2 1.19 4 30 0.43

Structural Alerts

There are no structural alerts for CHEMBL565048

Compound Cross References

ChemSpider ChemSpider:OUHJJJPUPZDCJG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL565048



BindingDB 50293747
PubChem 45272183
ZINC ZINC000043012773

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