Details of the Drug

General Information of Drug (ID: DMCEY6O)

Drug Name
3,5-dibromo-2-(2,4-dibromophenoxy)phenol
Synonyms
3,5-Dibromo-2-(2,4-dibromophenoxy)phenol; CHEMBL258224; 79755-43-4; BPE-5; AC1MJ5LD; AC1Q78K6; 6-OH-BDE47; DTXSID60229856; ZINC14676777; SR-1-1; BDBM50232491; 6-Hydroxy-2,2,4,4-tetrabromodiphenyl ether; 6-hydroxy-2,2',4,4'-tetrabromodiphenylether; 3,5-dibromo-2-(2'',4''-dibromophenoxy)phenol; Phenol, 3,5-dibromo-2-(2,4-dibromophenoxy)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 501.79
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H6Br4O2
IUPAC Name
3,5-dibromo-2-(2,4-dibromophenoxy)phenol
Canonical SMILES
C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)O
InChI
InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H
InChIKey
SNCQITRZEBFIRW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3086109
ChEBI ID
CHEMBL258224
CAS Number
79755-43-4
TTD ID
D0L6RV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamine amidotransferase (GMPS) TTCFP0V GUAA_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Thyroxine-binding globulin (SERPINA7) OTUYVTSU THBG_HUMAN Protein Interaction/Cellular Processes [2]
Transthyretin OTAFXQRA TTHY_HUMAN Protein Interaction/Cellular Processes [2]
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References

1 Enzyme inhibitors: new and known polybrominated phenols and diphenyl ethers from four Indo-Pacific Dysidea sponges. J Nat Prod. 1995 Sep;58(9):1384-91.
2 Structure-based investigation on the binding interaction of hydroxylated polybrominated diphenyl ethers with thyroxine transport proteins. Toxicology. 2010 Nov 9;277(1-3):20-8. doi: 10.1016/j.tox.2010.08.012. Epub 2010 Sep 8.