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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1160160
CHEMBL1160160
Compound Name ROSE BENGAL
ChEMBL Synonyms ROSE BENGAL (131I) SODIUM | ROBENGATOPE I-125 | Rose bengal | ROSE BENGAL SODIUM I 125 | ROBENGATOPE I-131 | ROBENGATOPE | ROSE BENGAL SODIUM I 131 | ROSE BENGAL SODIUM I-131 | ROSE BENGAL SODIUM (131I) | SODIUM ROSE BENGAL I 131 | ROSE BENGAL SODIUM
Max Phase 4 (Approved)
Trade Names ROBENGATOPE | ROBENGATOPE I-131 | ROBENGATOPE I-125 | SODIUM ROSE BENGAL I 131
Molecular Formula C20H4Cl4I4O5

Additional synonyms for CHEMBL1160160 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C24OC(=O)c5c(Cl)c(Cl)c(Cl)c(Cl ...
Download SMILES
Standard InChI InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19 ...
Download InChI
Standard InChI Key IICCLYANAQEHCI-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1160160

Molecule Features

CHEMBL1160160 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Clinical Data

ClinicalTrials.gov ROSE BENGAL
The Cochrane Collaboration ROSE BENGAL

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 CHEMBL1160160. 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
CHEMBL3201 Aryl hydrocarbon receptor Homo sapiens 0.690
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.511

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2555 Thymidylate synthase Escherichia coli K-12 0.971
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.638

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
973.7 971.4992 8.71 0 75.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.03 - 7.27 6.66 3 33 0.1

Structural Alerts

There are 13 structural alerts for CHEMBL1160160. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01J - DIAGNOSTIC AGENTS
S01JA - Colouring agents
S01JA02 - rose bengal sodium

ChemSpider ChemSpider:IICCLYANAQEHCI-UHFFFAOYSA-N
PubChem SID: 29218013
Wikipedia Rose_bengal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1160160



ACToR 127695-05-0 152-74-9
eMolecules 498001
EPA CompTox Dashboard DTXSID0048426
FDA SRS BIU7Q7W2SH
IBM Patent System 6C94AF2074DE8155EA006A3CD5296F77
Mcule MCULE-8078189818
Nikkaji J25.139I
PubChem 69439
PubChem: Thomson Pharma 14767711
SureChEMBL SCHEMBL928171
ZINC ZINC000150338564

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