Details of the Drug

General Information of Drug (ID: DMOFDVE)

Drug Name

2-tosylanthracene-1,4-diol

Synonyms

CHEMBL451059; 2-tosylanthracene-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)

364.4

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H16O4S
IUPAC Name: 2-(4-methylphenyl)sulfonylanthracene-1,4-diol
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC4=CC=CC=C4C=C3C(=C2)O)O
InChI: InChI=1S/C21H16O4S/c1-13-6-8-16(9-7-13)26(24,25)20-12-19(22)17-10-14-4-2-3-5-15(14)11-18(17)21(20)23/h2-12,22-23H,1H3
InChIKey: DKOISANXNBXJMG-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.