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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3094103
CHEMBL3094103
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H18N6O5S

Additional synonyms for CHEMBL3094103 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)Cc3cn4ccsc4n3)[C@@H](O ...
Download SMILES
Standard InChI InChI=1S/C16H18N6O5S/c17-10-1-2-22(15(26)20-10)14-13(25)12(2 ...
Download InChI
Standard InChI Key ZGNUDICPTLIEJN-ICGCDAGXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3094103

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
406.4 406.1059 -1.49 5 157 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
13.47 6.23 -1.34 -1.37 3 28 0.4

Structural Alerts

There are no structural alerts for CHEMBL3094103

Compound Cross References

ChemSpider ChemSpider:ZGNUDICPTLIEJN-ICGCDAGXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3094103



BindingDB 50443771
PubChem 72725527
SureChEMBL SCHEMBL15358456
ZINC ZINC000103244635

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