Details of the Drug

General Information of Drug (ID: DMAKR2E)

Drug Name

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

Synonyms

2-(phenylsulfonyl)naphthalene-1,4-diol; CHEMBL462205; SCHEMBL9717678; YEDZIHZPRGSAMI-UHFFFAOYSA-N; BDBM50245877

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)

300.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H12O4S
IUPAC Name: 2-(benzenesulfonyl)naphthalene-1,4-diol
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
InChI: InChI=1S/C16H12O4S/c17-14-10-15(16(18)13-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H
InChIKey: YEDZIHZPRGSAMI-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.