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]
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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

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)

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.