Details of the Drug

General Information of Drug (ID: DMM632N)

Drug Name

3,6,8-Tribromo-dibenzo[1,4]dioxin-1-ol

Synonyms

Spongiadioxin C; CHEMBL185753; 3,6,8-Tribromo-dibenzo[1,4]dioxin-1-ol; 3,6,8-tribromooxanthren-1-ol; dibenzo[b,e][1,4]dioxin-1-ol, 3,6,8-tribromo-; 3,6,8-tribromodibenzo[b,e][1,4]dioxin-1-ol; AC1LCT04; BDBM50150791; 3,6,8-tribromodibenzo-p-dioxin-1-ol; 460092-06-2

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

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

436.88

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H5Br3O3
IUPAC Name: 3,6,8-tribromodibenzo-p-dioxin-1-ol
Canonical SMILES: C1=C(C=C2C(=C1O)OC3=C(O2)C(=CC(=C3)Br)Br)Br
InChI: InChI=1S/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16H
InChIKey: XZPITRJUKODSMI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 636835
TTD ID: D0NU1W

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.