Details of the Drug

General Information of Drug (ID: DMG7EPF)

Drug Name

2,2',3-Tribromo-4,4',5,5'-tetrahydroxybibenzyl

Synonyms

CHEMBL1270043; SCHEMBL15511567; BDBM50329699; 2,2'',3-Tribromo-4,4'',5,5''-tetrahydroxybibenzyl

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)

482.95

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H11Br3O4
IUPAC Name: 3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
Canonical SMILES: C1=C(C(=CC(=C1O)O)Br)CCC2=CC(=C(C(=C2Br)Br)O)O
InChI: InChI=1S/C14H11Br3O4/c15-8-5-10(19)9(18)3-6(8)1-2-7-4-11(20)14(21)13(17)12(7)16/h3-5,18-21H,1-2H2
InChIKey: NFQMJMJFBMIAAK-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.