Details of the Drug

General Information of Drug (ID: DMXC20R)

Drug Name
2-(4-propylphenylsulfonyl)naphthalene-1,4-diol
Synonyms CHEMBL445555; 2-(4-propylphenylsulfonyl)naphthalene-1,4-diol; BDBM50245880; J3.494.437G
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): 1 Molecular Weight (mw) 342.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H18O4S
IUPAC Name
2-(4-propylphenyl)sulfonylnaphthalene-1,4-diol
Canonical SMILES
CCCC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
InChI
InChI=1S/C19H18O4S/c1-2-5-13-8-10-14(11-9-13)24(22,23)18-12-17(20)15-6-3-4-7-16(15)19(18)21/h3-4,6-12,20-21H,2,5H2,1H3
InChIKey
BCECDLBGKYFWCS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44562692
TTD ID
D0I7IH

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.