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) 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.