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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201261
CHEMBL1201261
Compound Name TYROPANOIC ACID
ChEMBL Synonyms TYROPANOATE SODIUM | SODIUM TYROPANOATE | WIN-8851-2 | Tyropanoic Acid | WIN 8851-2 | Tyropanoate | BILOPAQUE
Max Phase 4 (Approved)
Trade Names BILOPAQUE
Molecular Formula C15H18I3NO3

Additional synonyms for CHEMBL1201261 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
Standard InChI InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(1 ...
Download InChI
Standard InChI Key YMOXVLQZFAUUKI-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1201261

Molecule Features

CHEMBL1201261 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Clinical Data

ClinicalTrials.gov TYROPANOIC ACID
The Cochrane Collaboration TYROPANOIC ACID

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1201261. 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
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.991
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.988
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.911
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.230

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.984
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.978
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.866
CHEMBL3744 Glutamate receptor ionotropic kainate 3 Rattus norvegicus 0.837
CHEMBL2721 Excitatory amino acid transporter 3 Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
641 640.8421 4.89 7 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.53 - 3.68 .86 1 22 0.42

Structural Alerts

There are 6 structural alerts for CHEMBL1201261. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V08 - CONTRAST MEDIA
V08A - X-RAY CONTRAST MEDIA, IODINATED
V08AC - Watersoluble, hepatotropic X-ray contrast media
V08AC09 - tyropanoic acid

ChemSpider ChemSpider:YMOXVLQZFAUUKI-UHFFFAOYSA-N
Wikipedia Tyropanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201261



ACToR 27293-82-9
ChEBI 135862
DrugBank DB09340
DrugCentral 2785
EPA CompTox Dashboard DTXSID5048269
IBM Patent System 6A497159B12BC1898933DE09FF77C0C8
Nikkaji J308.471J
PubChem 5611
PubChem: Thomson Pharma 15038463
SureChEMBL SCHEMBL2788021

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