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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL32039
CHEMBL32039
Compound Name TETROXOPRIM
ChEMBL Synonyms TETROXOPRIM
Max Phase 0
Trade Names
Molecular Formula C16H22N4O4

Additional synonyms for CHEMBL32039 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Standard InChI InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23- ...
Download InChI
Standard InChI Key WSWJIZXMAUYHOE-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL32039

Molecule Features

CHEMBL32039 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 TETROXOPRIM
The Cochrane Collaboration TETROXOPRIM

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 CHEMBL32039. 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
CHEMBL5441 Dihydrofolate reductase Escherichia coli 1.000
CHEMBL1939 Dihydrofolate reductase Plasmodium falciparum K1 1.000
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 1.000
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 1.000
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 1.000
CHEMBL5457 Dihydrofolate reductase Mycobacterium avium 1.000
CHEMBL2425 Dihydrofolate reductase Toxoplasma gondii 1.000
CHEMBL2329 Dihydrofolate reductase Candida albicans 1.000
CHEMBL202 Dihydrofolate reductase Homo sapiens 1.000
CHEMBL1926 Dihydrofolate reductase Pneumocystis carinii 1.000
CHEMBL1681620 Dihydrofolate reductase Staphylococcus aureus 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL2363 Dihydrofolate reductase Rattus norvegicus 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5441 Dihydrofolate reductase Escherichia coli 1.000
CHEMBL1939 Dihydrofolate reductase Plasmodium falciparum K1 1.000
CHEMBL2363 Dihydrofolate reductase Rattus norvegicus 1.000
CHEMBL3963 Dihydrofolate reductase Plasmodium berghei str. ANKA 1.000
CHEMBL3565 Dihydrofolate reductase Neisseria gonorrhoeae 1.000
CHEMBL1926 Dihydrofolate reductase Pneumocystis carinii 1.000
CHEMBL2627 Dihydrofolate reductase type 1 Escherichia coli 1.000
CHEMBL202 Dihydrofolate reductase Homo sapiens 1.000
CHEMBL5457 Dihydrofolate reductase Mycobacterium avium 1.000
CHEMBL2425 Dihydrofolate reductase Toxoplasma gondii 1.000
CHEMBL2329 Dihydrofolate reductase Candida albicans 1.000
CHEMBL1681620 Dihydrofolate reductase Staphylococcus aureus 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL1809 Dihydrofolate reductase Escherichia coli K-12 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
334.4 334.1641 1.27 8 114.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.9 .29 .17 2 24 0.69

Structural Alerts

There are 2 structural alerts for CHEMBL32039. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WSWJIZXMAUYHOE-UHFFFAOYSA-N
Wikipedia Tetroxoprim

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL32039



ACToR 53808-87-0
BindingDB 50029760
ChEBI 135420
DrugCentral 2615
EPA CompTox Dashboard DTXSID80202085
FDA SRS 5R6712AY0K
IBM Patent System 104E2BD6D25B85686FA0F02EC68EBDEF
Nikkaji J10.869C
PubChem 65450
PubChem: Drugs of the Future 12015544
PubChem: Thomson Pharma 14753365
SureChEMBL SCHEMBL155211
ZINC ZINC000002020087

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