Details of the Drug

General Information of Drug (ID: DMS42CA)

Drug Name
3,4,5-tribromo-2-(2', 4'-dibromo-phenoxy)phenol
Synonyms
CHEMBL464577; CHEBI:68326; 3,4,5-tribromo-2-(2,4-dibromophenoxy)phenol; 35162-01-7; Dysidea substance A; 6-hydroxy-2,2',3,4,4'-pentabromodiphenyl ether; SCHEMBL5527228; CTK1B7172; DTXSID60474586; BDBM50292443; ACM35162017; 3,4,5-tribromo-2-(2',4'-dibromophenoxy)phenol; Phenol, 3,4,5-tribromo-2-(2,4-dibromophenoxy)-; 3,4,5-tribromo-2-(2'', 4''-dibromo-phenoxy)phenol
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) 580.7
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H5Br5O2
IUPAC Name
3,4,5-tribromo-2-(2,4-dibromophenoxy)phenol
Canonical SMILES
C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2O)Br)Br)Br
InChI
InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(18)4-7(15)10(16)11(12)17/h1-4,18H
InChIKey
LNZHBUPVHNJGJG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11952901
ChEBI ID
CHEMBL464577
CAS Number
35162-01-7
TTD ID
D0V1DW
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
Glutamine amidotransferase (GMPS) TTCFP0V GUAA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Enzyme inhibitors: new and known polybrominated phenols and diphenyl ethers from four Indo-Pacific Dysidea sponges. J Nat Prod. 1995 Sep;58(9):1384-91.