ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL469529
CHEMBL469529
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H12N2O2S

Additional synonyms for CHEMBL469529 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1C=CN(CC)C1=S
Standard InChI InChI=1S/C8H12N2O2S/c1-3-9-5-6-10(7(9)13)8(11)12-4-2/h5-6H,3 ...
Download InChI
Standard InChI Key LFATYVGOCRFYMS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL469529

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
200.3 200.0619 1.55 3 64.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .67 .67 0 13 0.65

Structural Alerts

There are 5 structural alerts for CHEMBL469529. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LFATYVGOCRFYMS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL469529



BindingDB 50275893
PubChem 44589972
ZINC ZINC000040897021

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