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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14039
CHEMBL14039
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H15N3O3S3

Additional synonyms for CHEMBL14039 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1cccc(NSC(=S)N2CCOCC2)c1
Standard InChI InChI=1S/C11H15N3O3S3/c12-20(15,16)10-3-1-2-9(8-10)13-19-11( ...
Download InChI
Standard InChI Key BMDGTKSCGVJCHX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14039

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
333.5 333.0276 1.01 3 84.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.08 .72 .29 .29 1 20 0.63

Structural Alerts

There are 12 structural alerts for CHEMBL14039. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BMDGTKSCGVJCHX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14039



BindingDB 50088765
Nikkaji J1.327.401K
PubChem 44269028
ZINC ZINC000034717894

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