Details of the Drug

General Information of Drug (ID: DMK4LTB)

Drug Name
2,3,4,5-Tetrabromo-6-(2,4-dibromo-phenoxy)-phenol
Synonyms
CHEMBL362761; Phenol, 2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)-; 111863-67-3; ACMC-20meye; 2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)phenol; 2,3,4,5-Tetrabromo-6-(2,4-dibromo-phenoxy)-phenol; CTK0G1675; DTXSID50433647; BDBM50150785; 2,2',3,4,4',5-Hexabromo-6-hydroxydiphenyl ether; 2,3,4,5-tetrabromo-6-(2',4'-dibromophenoxy)phenol; 2-(2'',4''-dibromophenoxy-3,4,5,6-tetrabromophenol
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) 659.6
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H4Br6O2
IUPAC Name
2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)phenol
Canonical SMILES
C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)O
InChI
InChI=1S/C12H4Br6O2/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3,19H
InChIKey
LDMKXEGTHGJWLG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9986835
CAS Number
111863-67-3
TTD ID
D0X4CI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 12-lipoxygenase (12-LOX) TT12ABZ LOX12_HUMAN Inhibitor [1]
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.