Details of the Drug

General Information of Drug (ID: DMK9OYM)

Drug Name

2-tosylnaphthalene-1,4-dione

Synonyms

2-[4-Toluenesulfonyl]-1,4-naphthoquinone; CHEMBL454282; 2-(4-methylphenyl)sulfonylnaphthalene-1,4-dione; 40852-77-5; 2-tosylnaphthalene-1,4-dione; NSC124929; AC1L5KCI; AC1Q6TN2; CTK4I3907; DTXSID00298642; UCFUGRHGHVYUOA-UHFFFAOYSA-N; ZINC1714192; BDBM50245928; NSC-124929; 2-(p-Tolylsulfonyl)-1,4-naphthoquinone; 2-[(4-Methylphenyl)sulfonyl]naphthoquinone #

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)

312.3

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H12O4S
IUPAC Name: 2-(4-methylphenyl)sulfonylnaphthalene-1,4-dione
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=CC(=O)C3=CC=CC=C3C2=O
InChI: InChI=1S/C17H12O4S/c1-11-6-8-12(9-7-11)22(20,21)16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
InChIKey: UCFUGRHGHVYUOA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 276683
CAS Number: 40852-77-5
TTD ID: D0W0IX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Beta-ketoacyl-ACP synthase III (Bact fabH)	TTRVTMX	FABH_ECOLI	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and biological evaluation of novel sulfonyl-naphthalene-1,4-diols as FabH inhibitors. Bioorg Med Chem Lett. 2008 Dec 15;18(24):6402-5.