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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 | Pyrithioxine HCl
Max Phase 0
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL488093

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 0.951
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 0.855
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.607
CHEMBL4983 Transketolase Homo sapiens 0.584
CHEMBL204 Thrombin Homo sapiens 0.342
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.339



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 0.939
CHEMBL4983 Transketolase Homo sapiens 0.791
CHEMBL5441 Dihydrofolate reductase Escherichia coli 0.782
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 0.713
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 0.214

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

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
eMolecules 593768
FDA SRS AK5Q5FZH2R
IBM Patent System 6BD0D050801E251BE9933713C39F82F8
IBM Patents WO2010024870A1 WO2010089132A1 WO2004062689A1 WO2001093865A2 US20060014813 US20040018241 EP1713459B1 US20080064671 EP1942879A1 EP2258359A2 US5051410 US20090258948 US20090214718 WO2007025709A2 US5643907 WO2010149169A2 US7678808 WO1999015210A2 US20070270449 EP1109534B1 EP1727520A2 US20020058619 WO2010006442A1 EP1053010A1 US6288040 US20070015138 US20020044968 US20100204259 WO2008005577A3 WO2005055983A2 WO1999020256A2 US20100216805 US20050176790 US6733755 EP1807033A2 EP1713459A2 US20040176436 US20100120842 EP1460995B1 US20020004065 US20020146384 WO2010088911A1 WO2008030651A1 US4886799 WO1992001455A1 US6221383 EP1342548A1 EP0358105B1 US20080167363 US20080167291 EP1005324B1 US20060110428 WO2000059448A2 EP2125017A2 US20100209389 EP2213285A2 US20040141922 US3971797 EP1937236A2 US20080311187 EP0401093A1 WO2006048295A1 US20090098207 US5854240 US20060039865 EP1021204B1 US20100216734 US6500463 EP1021204A2 WO2003070222A1 WO2001057067A1 WO2008127291A2 WO2002045693A1 EP0797424B1 US6680047 EP2258357A2 US20090311210 WO2001017568A2 EP2029097A2 US20070244143 EP1871749A1 US20060079459 EP1768647A1 US6054492 EP1209988A1 US20020102215 US20040224886 WO2007144081A2 EP0240904B1 US6547997 US5945127 US20050287195 US20100152272 WO1998018610A1 US20080171750 US20020136769 US7659248 US5066651 US20090203670 WO2009050646A2
Mcule MCULE-3036172026
MolPort MolPort-001-779-618
Nikkaji J3.659E
PubChem 14190
PubChem: Thomson Pharma 14828707
SureChEMBL SCHEMBL150551
ZINC ZINC37866091

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