Details of the Drug

General Information of Drug (ID: DME0LZ2)

• Drug Name: 2-(2,4-dichlorophenoxy)-5-isopentylphenol
• Synonyms: Triclosan derivative, 13; CHEMBL261144; BDBM25412; 2-(2,4-dichlorophenoxy)-5-isopentyl-phenol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 325.2
  Topological Polar Surface Area (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C17H18Cl2O2
  IUPAC Name: 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol
  Canonical SMILES: CC(C)CCC1=CC(=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl)O
  InChI: InChI=1S/C17H18Cl2O2/c1-11(2)3-4-12-5-7-17(15(20)9-12)21-16-8-6-13(18)10-14(16)19/h5-11,20H,3-4H2,1-2H3
  InChIKey: CODNLKSZUDXSLW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25023963
  TTD ID: D0A7US

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]

References

• [1] Design and in silico screening of combinatorial library of antimalarial analogs of triclosan inhibiting Plasmodium falciparum enoyl-acyl carrier pr... Eur J Med Chem. 2009 Jul;44(7):3009-19.
• [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.