Details of the Drug

General Information of Drug (ID: DMEXBUF)

Drug Name

2-(naphthalen-2-ylsulfonyl)naphthalene-1,4-diol

Synonyms

CHEMBL462374; 2-(naphthalen-2-ylsulfonyl)naphthalene-1,4-diol

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): 1

Molecular Weight (mw)

350.4

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H14O4S
IUPAC Name: 2-naphthalen-2-ylsulfonylnaphthalene-1,4-diol
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)C3=C(C4=CC=CC=C4C(=C3)O)O
InChI: InChI=1S/C20H14O4S/c21-18-12-19(20(22)17-8-4-3-7-16(17)18)25(23,24)15-10-9-13-5-1-2-6-14(13)11-15/h1-12,21-22H
InChIKey: NEXUTBMTXKQNMP-UHFFFAOYSA-N

Cross-matching ID

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)

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.