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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105420
CHEMBL2105420
Compound Name TAUROLIDINE
ChEMBL Synonyms TAUROLIDINE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C7H16N4O4S2

Additional synonyms for CHEMBL2105420 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
Standard InChI InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14, ...
Download InChI
Standard InChI Key AJKIRUJIDFJUKJ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2105420

Molecule Features

CHEMBL2105420 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
InfectionD007239EFO:0000544infection3ClinicalTrials
GliomaD005910EFO:0000326central nervous system cancer1ClinicalTrials
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease3ClinicalTrials

Clinical Data

ClinicalTrials.gov TAUROLIDINE
The Cochrane Collaboration TAUROLIDINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105420. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.622
CHEMBL5293 Calcitonin gene-related peptide 1 Homo sapiens 0.526

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
284.4 284.0613 -2.67 2 98.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.16 2.54 -.72 -.72 0 17 0.57

Structural Alerts

There are 2 structural alerts for CHEMBL2105420. To view alerts please click here.

Compound Cross References

ATC B - BLOOD AND BLOOD FORMING ORGANS
B05 - BLOOD SUBSTITUTES AND PERFUSION SOLUTIONS
B05C - IRRIGATING SOLUTIONS
B05CA - Antiinfectives
B05CA05 - taurolidine

ChemSpider ChemSpider:AJKIRUJIDFJUKJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105420



ACToR 19388-87-5
ChEBI 135173
ChemicalBook CB7845341
DrugBank DB12473
DrugCentral 2568
eMolecules 2728761
EPA CompTox Dashboard DTXSID00173001
FDA SRS 8OBZ1M4V3V
IBM Patent System 61B90688C77A2A7EFC7BE8647687D651
MolPort MolPort-005-935-358
Nikkaji J9.698I
PubChem 29566
PubChem: Drugs of the Future 12013585
PubChem: Thomson Pharma 14897736
SureChEMBL SCHEMBL65313
ZINC ZINC000019322537

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