ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3306106
CHEMBL3306106
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H16N3OS+

Additional synonyms for CHEMBL3306106 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccc(\C=N\NC(=O)C[n+]2ccccc2)cc1
Standard InChI InChI=1S/C15H15N3OS/c1-20-14-7-5-13(6-8-14)11-16-17-15(19)12 ...
Download InChI
Standard InChI Key AGPRSKXGSSXNPE-LFIBNONCSA-O

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3306106

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
286.4 286.1009 1.85 5 45.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.65 - .14 .14 2 20 0.39

Structural Alerts

There are 8 structural alerts for CHEMBL3306106. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AGPRSKXGSSXNPE-LFIBNONCSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3306106



eMolecules 27008406
MolPort MolPort-007-557-892
PubChem 6893941
ZINC ZINC000002705177

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/AGPRSKXGSSXNPE-LFIBNONCSA-O spacer
spacer