Details of the Drug

General Information of Drug (ID: DM1SIQD)

Drug Name

2-(methylsulfonyl)naphthalene-1,4-diol

Synonyms

CHEMBL491752; 2-(methylsulfonyl)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): 0

Molecular Weight (mw)

238.26

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H10O4S
IUPAC Name: 2-methylsulfonylnaphthalene-1,4-diol
Canonical SMILES: CS(=O)(=O)C1=C(C2=CC=CC=C2C(=C1)O)O
InChI: InChI=1S/C11H10O4S/c1-16(14,15)10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6,12-13H,1H3
InChIKey: LDKPKJBNGZYJSR-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.