Details of the Drug

General Information of Drug (ID: DMON1A5)

Drug Name

2-(p-tolylthio)naphthalene-1,4-dione

Synonyms

CHEMBL501551; 89478-03-5; 1,4-Naphthalenedione, 2-[(4-methylphenyl)thio]-; 2-(p-tolylthio)naphthalene-1,4-dione; ACMC-20lmns; CTK2J5214; DTXSID70567231; BDBM50245831; AKOS030617287; 2-(4-Methylphenylthio)-1,4-naphthoquinone

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)

280.3

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H12O2S
IUPAC Name: 2-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
Canonical SMILES: CC1=CC=C(C=C1)SC2=CC(=O)C3=CC=CC=C3C2=O
InChI: InChI=1S/C17H12O2S/c1-11-6-8-12(9-7-11)20-16-10-15(18)13-4-2-3-5-14(13)17(16)19/h2-10H,1H3
InChIKey: IHRGUZGBIGODSC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15032092
CAS Number: 89478-03-5
TTD ID: D0BT1W

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)

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.