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]
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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

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.