Details of the Drug

General Information of Drug (ID: DM5FHO4)

Drug Name

2-Tosylnaphthalene-1,4-diol

Synonyms

CHEMBL509952; 2-Tosylnaphthalene-1,4-diol; 4-Tolyl-2-[1,4-dihydroxynaphthyl]sulfone; AC1LC4IM; CYYDOKQRZQTSOL-UHFFFAOYSA-N; BDBM50245828; 2-(4-methylphenyl)sulfonylnaphthalene-1,4-diol; 2-[(4-Methylphenyl)sulfonyl]-1,4-naphthalenediol #

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)

314.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H14O4S
IUPAC Name: 2-(4-methylphenyl)sulfonylnaphthalene-1,4-diol
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
InChI: InChI=1S/C17H14O4S/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/h2-10,18-19H,1H3
InChIKey: CYYDOKQRZQTSOL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 594215
TTD ID: D0A0CZ

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]

------------------------------------------------------------------------------------

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.