Details of the Drug

General Information of Drug (ID: DM8LS6H)

Drug Name

2-tosylbenzene-1,4-diol

Synonyms

2-tosylbenzene-1,4-diol; 2-Tosylhydroquinone; 30958-16-8; CHEMBL462375; 2-(4-Methylbenzenesulfonyl)benzene-1,4-diol; 2-[(4-methylphenyl)sulfonyl]benzene-1,4-diol; AC1LDN5E; CBMicro_029952; Cambridge id 5869439; Oprea1_104843; Oprea1_717162; SCHEMBL10489221; ZINC36613; MolPort-015-161-937; JDVLOEPBUIGUKP-UHFFFAOYSA-N; MolPort-000-279-703; BDBM50245925; STK739706; AKOS000727738; MCULE-7472387969; BAS 00095777; ST001815; BIM-0030021.P001; 2-(Toluene-4-sulfonyl)-benzene-1,4-diol; 2-(4-methylphenyl)sulfonylbenzene-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)

264.3

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H12O4S
IUPAC Name: 2-(4-methylphenyl)sulfonylbenzene-1,4-diol
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)O)O
InChI: InChI=1S/C13H12O4S/c1-9-2-5-11(6-3-9)18(16,17)13-8-10(14)4-7-12(13)15/h2-8,14-15H,1H3
InChIKey: JDVLOEPBUIGUKP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 621969
CAS Number: 30958-16-8
TTD ID: D0TU2Z

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.