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
CAS Number: 79755-43-4
TTD ID: D0L6RV

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.