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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL488093
CHEMBL488093
Compound Name PYRITINOL
ChEMBL Synonyms PYRITINOL | PYRITHIOXINE HYDROCHLORIDE | PYRITHIOXINE
Max Phase 3
Trade Names
Molecular Formula C16H20N2O4S2

Additional synonyms for CHEMBL488093 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
Standard InChI InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8 ...
Download InChI
Standard InChI Key SIXLXDIJGIWWFU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL488093

Molecule Features

CHEMBL488093 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PYRITINOL
The Cochrane Collaboration PYRITINOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL488093. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.939
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 0.824
CHEMBL4983 Transketolase Homo sapiens 0.524
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.518
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.289

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.921
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.774
CHEMBL4983 Transketolase Homo sapiens 0.736
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 0.650

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
368.5 368.0864 1.12 7 157.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.31 4.57 .64 .58 2 24 0.42

Structural Alerts

There are 9 structural alerts for CHEMBL488093. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06B - PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BX - Other psychostimulants and nootropics
N06BX02 - pyritinol

ChemSpider ChemSpider:SIXLXDIJGIWWFU-UHFFFAOYSA-N
PubChem SID: 29217898
Wikipedia Pyritinol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL488093



ACToR 1098-97-1
ChEBI 135554
DrugBank DB13084
DrugCentral 2333
eMolecules 593768
EPA CompTox Dashboard DTXSID3048362
FDA SRS AK5Q5FZH2R
IBM Patent System 6BD0D050801E251BE9933713C39F82F8
Mcule MCULE-3036172026
MolPort MolPort-001-779-618
Nikkaji J3.659E
PubChem 14190
PubChem: Thomson Pharma 14828707
SureChEMBL SCHEMBL150551
ZINC ZINC000037866091

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