Details of the Drug

General Information of Drug (ID: DM1L3US)

Drug Name
2-(2,4-dichlorophenoxy)-5-methylphenol
Synonyms 2-(2,4-dichlorophenoxy)-5-methylphenol; Triclosan derivative, 2; CHEMBL258569; SCHEMBL12286177; BDBM25401
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) 269.12
Topological Polar Surface Area (xlogp) 4.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H10Cl2O2
IUPAC Name
2-(2,4-dichlorophenoxy)-5-methylphenol
Canonical SMILES
CC1=CC(=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C13H10Cl2O2/c1-8-2-4-13(11(16)6-8)17-12-5-3-9(14)7-10(12)15/h2-7,16H,1H3
InChIKey
FHTKTADYDYDEMS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22947105
TTD ID
D0O9UI

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]
Molecular Interaction Atlas (MIA) 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.