Details of the Drug

General Information of Drug (ID: DMUN50H)

Drug Name

Bis(3-bromo-4,5-dihydroxyphenyl)methanone

Synonyms

CHEMBL1269421; Bis(3-bromo-4,5-dihydroxyphenyl)methanone; SCHEMBL15511901; BDBM50329695

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): 0

Molecular Weight (mw)

404.01

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H8Br2O5
IUPAC Name: bis(3-bromo-4,5-dihydroxyphenyl)methanone
Canonical SMILES: C1=C(C=C(C(=C1O)O)Br)C(=O)C2=CC(=C(C(=C2)Br)O)O
InChI: InChI=1S/C13H8Br2O5/c14-7-1-5(3-9(16)12(7)19)11(18)6-2-8(15)13(20)10(17)4-6/h1-4,16-17,19-20H
InChIKey: QWGGKBRLOGNRAY-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.