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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL444464
CHEMBL444464
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H8N2O2S

Additional synonyms for CHEMBL444464 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)N1C=CN(C)C1=S
Standard InChI InChI=1S/C6H8N2O2S/c1-7-3-4-8(5(7)11)6(9)10-2/h3-4H,1-2H3
Standard InChI Key XCMDFDISEGQDQT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL444464

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
172.2 172.0306 1.17 0 36.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.35 -.35 1 11 0.55

Structural Alerts

There are 5 structural alerts for CHEMBL444464. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XCMDFDISEGQDQT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL444464



BindingDB 50275891
PubChem 25149636
PubChem: Thomson Pharma 56481834

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