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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310680
CHEMBL3310680
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12ClN3O5S

Additional synonyms for CHEMBL3310680 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2nncs2
Standard InChI InChI=1S/C13H12ClN3O5S/c1-22-12(21)10-6(11(14)8(19)4-7(10)18 ...
Download InChI
Standard InChI Key HZDBUKJVPYVZGS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310680

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
357.8 357.0186 1.96 5 121.64 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.65 - 2.71 1.89 2 23 0.7

Structural Alerts

There are 2 structural alerts for CHEMBL3310680. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HZDBUKJVPYVZGS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310680



BindingDB 50051101
PubChem 118706704
ZINC ZINC000299836819

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