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]
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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
CAS Number: 65487-76-5
TTD ID: D0C0DM

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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Molecular Interaction Atlas (MIA)

MIA Detail

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.