Details of the Drug

General Information of Drug (ID: DMS7POY)

Drug Name

4-(2,4-dichlorophenoxy)-3-hydroxybenzonitrile

Synonyms

Triclosan derivative, 4; SCHEMBL3365482; CHEMBL260168; BDBM25403; QYLRCMQANMWAOJ-UHFFFAOYSA-N; ZINC29059641; 4-(2,4-dichlorophenoxy)-3-hydroxy-benzonitrile; hydroxybenzonitrile (19)

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)

280.1

Topological Polar Surface Area (xlogp)

4.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H7Cl2NO2
IUPAC Name: 4-(2,4-dichlorophenoxy)-3-hydroxybenzonitrile
Canonical SMILES: C1=CC(=C(C=C1C#N)O)OC2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C13H7Cl2NO2/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6,17H
InChIKey: QYLRCMQANMWAOJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25023955
TTD ID: D0U7MR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Enoyl-ACP reductase (Malaria fabI)	TTNX2CS	Q965D5_PLAFA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalar... J Biol Chem. 2007 Aug 31;282(35):25436-44.
2	Novel molecular targets for antimalarial drug development. Chem Biol Drug Des. 2008 Apr;71(4):287-97.
3	Green tea catechins potentiate triclosan binding to enoyl-ACP reductase from Plasmodium falciparum (PfENR). J Med Chem. 2007 Feb 22;50(4):765-75.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Inhibition of Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids. J Med Chem. 2006 Jun 1;49(11):3345-53.
6	Lipid biosynthesis as a target for antibacterial agents. Prog Lipid Res. 2001 Nov;40(6):467-97.