Details of the Drug

General Information of Drug (ID: DMDO083)

Drug Name

6,7-dibromoquinoline-5,8-dione

Synonyms

6,7-dibromoquinoline-5,8-dione; CHEMBL488961; 18633-05-1; 6,7-Dibrom-5,8-dihydrochinolin-5,8-dion; NSC82128; AC1L5TKN; SCHEMBL6866292; AC1Q6K93; 6,7-dibromo-5,8-quinolindion; CTK4D9216; DTXSID40292366; CPZKOUMVYNIHQE-UHFFFAOYSA-N; BDBM50264041; NSC-82128

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): 0

Molecular Weight (mw)

316.93

Topological Polar Surface Area (xlogp)

2.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H3Br2NO2
IUPAC Name: 6,7-dibromoquinoline-5,8-dione
Canonical SMILES: C1=CC2=C(C(=O)C(=C(C2=O)Br)Br)N=C1
InChI: InChI=1S/C9H3Br2NO2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H
InChIKey: CPZKOUMVYNIHQE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 255964
CAS Number: 18633-05-1
TTD ID: D02UHP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
M-phase inducer phosphatase 2 (MPIP2)	TTR0SWN	MPIP2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel naphthoquinone and quinolinedione inhibitors of CDC25 phosphatase activity with antiproliferative properties. Bioorg Med Chem. 2008 Oct 1;16(19):9040-9.
2	Bioactivities of simplified adociaquinone B and naphthoquinone derivatives against Cdc25B, MKP-1, and MKP-3 phosphatases. Bioorg Med Chem. 2009 Mar 15;17(6):2276-81.
3	Handbook of Assay Development in Drug Discovery, Lisa K. Minor, 2013. Page(11).
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
6	Synthesis of miltirone analogues as inhibitors of Cdc25 phosphatases. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1905-8.