Details of the Drug

General Information of Drug (ID: DME3FUD)

Drug Name

2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol

Synonyms

2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol; JPN; Triclosan derivative, 22; CHEMBL259880; BDBM25421; 6760-EP2316452A1; 6760-EP2311801A1; 6760-EP2311797A1; 6760-EP2311455A1; 6760-EP2301536A1; 6760-EP2298767A1; 6760-EP2281818A1; 6760-EP2311798A1; 6760-EP2308509A1; 6760-EP2305250A1; 6760-EP2301627A1; 6760-EP2301538A1; 6760-EP2298734A2; 6760-EP2295053A1; 6760-EP2292614A1; 6760-EP2287155A1; 6760-EP2277876A1; 6760-EP1441224A2; 6760-EP2314587A1; 6760-EP2311831A1; 6760-EP2311799A1; 6760-EP2308874A1; 6760-EP2308873A1; 6760-EP2305653A1

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): 1

Molecular Weight (mw)

373.3

Topological Polar Surface Area (xlogp)

7.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H18Cl2O2
IUPAC Name: 2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol
Canonical SMILES: C1=CC=C(C=C1)CCCC2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)Cl)O
InChI: InChI=1S/C21H18Cl2O2/c22-17-10-12-20(18(23)14-17)25-21-11-9-16(13-19(21)24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,24H,4,7-8H2
InChIKey: MJRPBNSOVIMDHN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16220126
TTD ID: D0QV8V

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.