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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1575858
CHEMBL1575858
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H14N4O2S

Additional synonyms for CHEMBL1575858 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CSc1nnc(c2cccnc2)n1C
Standard InChI InChI=1S/C12H14N4O2S/c1-3-18-10(17)8-19-12-15-14-11(16(12)2) ...
Download InChI
Standard InChI Key QBIRWUQLUNXTOM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1575858

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
278.3 278.0837 1.53 5 69.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.66 1.01 1.01 2 19 0.61

Structural Alerts

There are 2 structural alerts for CHEMBL1575858. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QBIRWUQLUNXTOM-UHFFFAOYSA-N
PubChem SID: 24805446

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1575858



Mcule MCULE-1137710095
MolPort MolPort-000-009-462
PubChem 865924
SureChEMBL SCHEMBL15983469
ZINC ZINC000000422560

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