Details of the Drug

General Information of Drug (ID: DM0GJVS)

Drug Name
SPONGIADIOXIN A
Synonyms SPONGIADIOXIN A; CHEMBL185828; 329040-77-9; Dibenzo[b,e][1,4]dioxin-1-ol, 3,4,6,8-tetrabromo-; BDBM50150784
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) 515.77
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
C12H4Br4O3
IUPAC Name
3,4,6,8-tetrabromodibenzo-p-dioxin-1-ol
Canonical SMILES
C1=C(C=C(C2=C1OC3=C(O2)C(=C(C=C3O)Br)Br)Br)Br
InChI
InChI=1S/C12H4Br4O3/c13-4-1-6(15)10-8(2-4)18-11-7(17)3-5(14)9(16)12(11)19-10/h1-3,17H
InChIKey
SSCRQJOLSHUSSG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10029508
ChEBI ID
CHEMBL185828
TTD ID
D0NQ7I
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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.