Details of the Drug

General Information of Drug (ID: DMWGXBF)

Drug Name

GNF-PF-600

Synonyms

GNF-PF-600; BAS 00282408; CHEMBL199659; BDBM8464; SCHEMBL13056375; ZINC880427; Thiobarbituric acid-furan analogue 29; SR-01000369489; SR-01000369489-1

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)

362.8

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H11ClN2O4S
IUPAC Name: 5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Canonical SMILES: COC1=C(C=C(C=C1)C2=CC=C(O2)C=C3C(=O)NC(=S)NC3=O)Cl
InChI: InChI=1S/C16H11ClN2O4S/c1-22-13-4-2-8(6-11(13)17)12-5-3-9(23-12)7-10-14(20)18-16(24)19-15(10)21/h2-7H,1H3,(H2,18,19,20,21,24)
InChIKey: PKLIDAWVQNGMRD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1138119
TTD ID: D0MV0W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Lethal factor (Bact lef)	TTIQSC1	LEF_BACAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Anthrax lethal factor protease inhibitors: synthesis, SAR, and structure-based 3D QSAR studies. J Med Chem. 2006 Jan 12;49(1):27-30.
2	Anti-toxin antibodies in prophylaxis and treatment of inhalation anthrax.Future Microbiol.2009 Feb;4(1):35-43.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Amiodarone and bepridil inhibit anthrax toxin entry into host cells. Antimicrob Agents Chemother. 2007 Jul;51(7):2403-11.
5	The discovery of a potent and selective lethal factor inhibitor for adjunct therapy of anthrax infection. Bioorg Med Chem Lett. 2006 Feb 15;16(4):964-8.
6	Novel small-molecule inhibitors of anthrax lethal factor identified by high-throughput screening. J Med Chem. 2006 Aug 24;49(17):5232-44.
7	Inhibitors of anthrax lethal factor based upon N-oleoyldopamine. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2467-70.
8	Inhibitors of anthrax lethal factor. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4575-8.