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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3094104
CHEMBL3094104
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H16N6O5S

Additional synonyms for CHEMBL3094104 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3cn4ccsc4n3)[C@@H](O) ...
Download SMILES
Standard InChI InChI=1S/C15H16N6O5S/c16-9-1-2-21(14(25)19-9)13-11(23)10(22) ...
Download InChI
Standard InChI Key CNDLQBMTBSBAHK-UORFTKCHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3094104

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
392.4 392.0903 -1.42 4 157 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 4 1 11 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.46 4.26 -2.03 -2.03 3 27 0.42

Structural Alerts

There are no structural alerts for CHEMBL3094104

Compound Cross References

ChemSpider ChemSpider:CNDLQBMTBSBAHK-UORFTKCHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3094104



BindingDB 50443770
PubChem 72725578
SureChEMBL SCHEMBL15358453
ZINC ZINC000103244637

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