Details of the Drug

General Information of Drug (ID: DMXQVRD)

Drug Name

3,4-Dibromo-2-(5-bromo-2-hydroxy-phenoxy)-phenol

Synonyms

CHEMBL187472; 3,4-Dibromo-2-(5-bromo-2-hydroxy-phenoxy)-phenol; Phenol, 3,4-dibromo-2-(5-bromo-2-hydroxyphenoxy)-; BDBM50150781; 741285-19-8; 5,5',6-Tribromo-2,2'-dihydroxydiphenyl ether

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

438.89

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H7Br3O3
IUPAC Name: 3,4-dibromo-2-(5-bromo-2-hydroxyphenoxy)phenol
Canonical SMILES: C1=CC(=C(C=C1Br)OC2=C(C=CC(=C2Br)Br)O)O
InChI: InChI=1S/C12H7Br3O3/c13-6-1-3-8(16)10(5-6)18-12-9(17)4-2-7(14)11(12)15/h1-5,16-17H
InChIKey: MQTQEJZMDKSDNZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44396194
TTD ID: D0F1VR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 15-lipoxygenase (15-LOX)	TTN9T81	LOX15_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Probing the activity differences of simple and complex brominated aryl compounds against 15-soybean, 15-human, and 12-human lipoxygenase. J Med Chem. 2004 Jul 29;47(16):4060-5.