Details of the Drug

General Information of Drug (ID: DM3NBQ6)

Drug Name
rose bengal (photoactivated)
Synonyms
CHEMBL1208422; CHEBI:87202; 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoic acid; 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid; NSC45732; NSC10463; NSC270091; C.I.45440; Bengalrosa; rose bengal free acid; Ak-Rose Liq 1%; Tetraiodotetrachlorofluorescein; GTPL2393; SCHEMBL1464825; AC1L196L; ZINC150338646; AN-20423; LS-194354; SR-01000939637; SR-01000939637-2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 973.7
Logarithm of the Partition Coefficient (xlogp) 7.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H4Cl4I4O5
IUPAC Name
2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
Canonical SMILES
C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)
InChIKey
VDNLFJGJEQUWRB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25474
ChEBI ID
CHEMBL87202
CAS Number
11121-48-5
TTD ID
D07LZY
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Inward rectifier potassium channel Kir2.3 (KCNJ4) TTXF0ZW KCNJ4_HUMAN Inhibitor (gating inhibitor) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2393).
2 Susceptibility of cloned K+ channels to reactive oxygen species. Proc Natl Acad Sci U S A. 1995 Dec 5;92(25):11796-800.