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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 Sodium (131I) | Rose Bengal Sodium (125I) | Rose Bengal Sodium | Robengatope I-131 | Robengatope I-125 | Rose bengal | Sodium Rose Bengal (131I) | Robengatope
Max Phase 4 (Approved)
Trade Names Robengatope | Robengatope I-125 | Robengatope I-131 | Sodium Rose Bengal (131I)
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

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

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

Alternate Forms of Compound in ChEMBL


CHEMBL1160160

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 0.918
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.708
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.683
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.274

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2555 Thymidylate synthase Escherichia coli K-12 0.990
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.858
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.288
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 0.238
CHEMBL3201 Aryl hydrocarbon receptor Homo sapiens 0.204

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

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
FDA SRS BIU7Q7W2SH
IBM Patent System 6C94AF2074DE8155EA006A3CD5296F77
IBM Patents US6750266 US20030139484 EP1459132B1 US20100204493 EP1552345B1 US20040067431 US20050276752 US6984734 US20080248577 US20080245134 US7338652 EP1546809B1 US7122572 US20100086603 US20050019264 US7427389 US6986740 US6262257 US7381516 US20100112622 US5274086 US20040259811 WO2009126147A1 EP0504761A1 US7005229 WO2006044243A2 US20090117199 US20080306026 US20030167006 US20040067433 US20100115668 US20060078802 US20030229131 WO2009126148A1 US20080311035 US4927512 US6624342 EP2108952A1
Nikkaji J25.139I
PubChem 69439
PubChem: Thomson Pharma 14767711
SureChEMBL SCHEMBL928171

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