Details of the Drug

General Information of Drug (ID: DMQ7KR1)

Drug Name
Bis(2,3-dibromo-4,5-dihydroxyphenyl)ether
Synonyms CHEMBL1269935; Bis(2,3-dibromo-4,5-dihydroxyphenyl)ether; SCHEMBL15511613; BDBM50329693
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) 549.79
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H6Br4O5
IUPAC Name
3,4-dibromo-5-(2,3-dibromo-4,5-dihydroxyphenoxy)benzene-1,2-diol
Canonical SMILES
C1=C(C(=C(C(=C1OC2=C(C(=C(C(=C2)O)O)Br)Br)Br)Br)O)O
InChI
InChI=1S/C12H6Br4O5/c13-7-5(1-3(17)11(19)9(7)15)21-6-2-4(18)12(20)10(16)8(6)14/h1-2,17-20H
InChIKey
USVLQGJGFKJBRW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
52944683
TTD ID
D05FWW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium Isocitrate lyase (MycB icl) TT58ZYW ACEA_MYCTU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Bromophenols as Candida albicans isocitrate lyase inhibitors. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6644-8.