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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1304886
CHEMBL1304886
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N2O3S

Additional synonyms for CHEMBL1304886 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccc(NC(=Nc2ccc(O)cc2)S)cc1
Standard InChI InChI=1S/C15H14N2O3S/c1-20-14(19)10-2-4-11(5-3-10)16-15(21)1 ...
Download InChI
Standard InChI Key GHAGEDPJJVVFKL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1304886

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
302.4 302.0725 3.21 3 70.92 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.09 11.39 3.13 .47 2 21 0.35

Structural Alerts

There are 9 structural alerts for CHEMBL1304886. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GHAGEDPJJVVFKL-UHFFFAOYSA-N
PubChem SID: 24785172

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1304886



BindingDB 45591
eMolecules 2314604
Mcule MCULE-5871191701
MolPort MolPort-002-125-190
PubChem 726319
ZINC ZINC000013545127

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