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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1493009
CHEMBL1493009
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H12N4O3S

Additional synonyms for CHEMBL1493009 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(C(=O)CSc2nnnn2c3ccccc3)c(O)c1
Standard InChI InChI=1S/C15H12N4O3S/c20-11-6-7-12(13(21)8-11)14(22)9-23-15- ...
Download InChI
Standard InChI Key JELSOITVJDFTAS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1493009

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
328.4 328.063 2.05 5 101.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.24 - 2.87 2.31 3 23 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL1493009. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JELSOITVJDFTAS-UHFFFAOYSA-N
PubChem SID: 26724239

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1493009



eMolecules 3087063
Mcule MCULE-8217046754
MolPort MolPort-004-259-670
PubChem 2415979
ZINC ZINC000003300342

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