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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118678
CHEMBL118678
Compound Name
ChEMBL Synonyms NSC-677437 | NSC-677438
Max Phase 0
Trade Names
Molecular Formula C10H8N2S2

Additional synonyms for CHEMBL118678 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES S(Sc1ccccn1)c2ccccn2
Standard InChI InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1 ...
Download InChI
Standard InChI Key HAXFWIACAGNFHA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118678

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
220.3 220.0129 3.28 3 25.78 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.52 3.07 3.07 2 14 0.74

Structural Alerts

There are 8 structural alerts for CHEMBL118678. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HAXFWIACAGNFHA-UHFFFAOYSA-N
PubChem SID: 47194134
Wikipedia 2,2%27-Dipyridyldisulfide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118678



ACToR 2127-03-9
BindingDB 60840
Brenda 5365 31027 90777 19890 16825 100457 7087 91189
ChemicalBook CB5200205
eMolecules 481705
EPA CompTox Dashboard DTXSID70175517
FDA SRS L6X912UPBU
IBM Patent System 87AEBAD90880AAC1630B201E60600BEB
Mcule MCULE-1945519102
MolPort MolPort-000-155-038
Nikkaji J39.097F
NMRShiftDB 20201421
PubChem 65093
PubChem: Thomson Pharma 15121424
SureChEMBL SCHEMBL21174
ZINC ZINC000002564040

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