ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL231616
CHEMBL231616
Compound Name TRIAPINE
ChEMBL Synonyms Triapine
Max Phase 0
Trade Names
Molecular Formula C7H9N5S

Additional synonyms for CHEMBL231616 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=S)N\N=C\c1ncccc1N
Standard InChI InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2, ...
Download InChI
Standard InChI Key XMYKNCNAZKMVQN-NYYWCZLTSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL231616

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
195.2 195.0579 0.33 3 121.41 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.93 2.04 1.36 1.36 1 13 0.37

Structural Alerts

There are 8 structural alerts for CHEMBL231616. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XMYKNCNAZKMVQN-NYYWCZLTSA-N
PubChem SID: 510133
Wikipedia 3-Aminopyridine-2-carboxaldehyde_thiosemicarbazone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL231616



ACToR 236392-56-6 143621-35-6
Brenda 68825 37696
DrugBank DB11940
FDA SRS U4XIL4091C
MolPort MolPort-027-836-579
Nikkaji J509.534D
PharmGKB PA165858618
PubChem 9571836
PubChem: Thomson Pharma 15322354
SureChEMBL SCHEMBL29370
ZINC ZINC000006092213

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