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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:87202
CAS Number: 11121-48-5
TTD ID: D07LZY

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.