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]
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
ChEBI ID
CHEMBL185753
TTD ID
D0NU1W
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.