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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1582183
CHEMBL1582183
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H14N4O2S

Additional synonyms for CHEMBL1582183 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1
Standard InChI InChI=1S/C12H14N4O2S/c1-3-10-15-16-12(19-10)14-11(17)13-8-4- ...
Download InChI
Standard InChI Key OYIXOMRUKSNEOP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1582183

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 2.75 4 76.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.21 1.45 2.59 2.43 2 19 0.9

Structural Alerts

There are no structural alerts for CHEMBL1582183

Compound Cross References

ChemSpider ChemSpider:OYIXOMRUKSNEOP-UHFFFAOYSA-N
PubChem SID: 4243622

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1582183



eMolecules 6680844
Mcule MCULE-6237691407
PubChem 3238317

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