Details of the Drug

General Information of Drug (ID: DMZ693W)

Drug Name
5,5'-methylenebis(3,4-dibromobenzene-1,2-diol)
Synonyms
CHEMBL253690; 65487-76-5; CTK1J6652; DTXSID90466393; BDBM50329688; 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxy-phenyl)methyl]benzene-1,2-diol; 5,5'-Methylenebis(3,4-dibromopyrocatechol); 1,2-Benzenediol, 4,4'-methylenebis[5,6-dibromo-; 5,5''-methylenebis(3,4-dibromobenzene-1,2-diol); 2,2',3,3'-tetrabromo-4,4',5,5'-tetrahydroxy-diphenylmethane
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) 547.8
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H8Br4O4
IUPAC Name
3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
Canonical SMILES
C1=C(C(=C(C(=C1O)O)Br)Br)CC2=CC(=C(C(=C2Br)Br)O)O
InChI
InChI=1S/C13H8Br4O4/c14-8-4(2-6(18)12(20)10(8)16)1-5-3-7(19)13(21)11(17)9(5)15/h2-3,18-21H,1H2
InChIKey
WIAKRAUTQVUHHL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11455599
ChEBI ID
CHEMBL253690
CAS Number
65487-76-5
TTD ID
D0C0DM
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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]
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References

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