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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL951
CHEMBL951
Compound Name IOPHENDYLATE
ChEMBL Synonyms Pantopaque | Iofendylate | Jofendylate | Iophendylate
Max Phase 4 (Approved)
Trade Names Pantopaque
Molecular Formula C19H29IO2

Additional synonyms for CHEMBL951 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1
Standard InChI InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-1 ...
Download InChI
Standard InChI Key LAYLQVBQIBQVLL-UHFFFAOYSA-N

Molecule Features

CHEMBL951 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

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 14 structural alerts for CHEMBL951. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL951

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 CHEMBL951. 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 0.996
CHEMBL4140 Epoxide hydratase Mus musculus 0.984
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.783
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.706

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.991
CHEMBL4140 Epoxide hydratase Mus musculus 0.957
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.769
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.706

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416.3 416.1212 6.55 12 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 7.95 7.95 1 22 0.22

Compound Cross References

ATC V - VARIOUS
V08 - CONTRAST MEDIA
V08A - X-RAY CONTRAST MEDIA, IODINATED
V08AD - Non-watersoluble X-ray contrast media
V08AD04 - iofendylate

ChemSpider ChemSpider:LAYLQVBQIBQVLL-UHFFFAOYSA-N
Wikipedia Iofendylate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL951



ACToR 99-79-6
eMolecules 36499982
IBM Patent System 927B709AB68AB5BA621A4A4B7CCB892D
Mcule MCULE-6447300632
MolPort MolPort-006-110-518
Nikkaji J11.622J
PubChem 7458
PubChem: Thomson Pharma 14782220
SureChEMBL SCHEMBL492663

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