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: CHEBI:68326
CAS Number: 35162-01-7
TTD ID: D0V1DW

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)

MIA Detail

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.