Details of the Drug

General Information of Drug (ID: DMAK789)

Drug Name

4-(2,4-dichloro-phenoxy)-4'-fluoro-biphenyl-3-ol

Synonyms

2-(2,4-dichlorophenoxy)-5-(4-fluorophenyl)phenol; Triclosan derivative, 19; CHEMBL260979

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

349.2

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H11Cl2FO2
IUPAC Name: 2-(2,4-dichlorophenoxy)-5-(4-fluorophenyl)phenol
Canonical SMILES: C1=CC(=CC=C1C2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)Cl)O)F
InChI: InChI=1S/C18H11Cl2FO2/c19-13-4-8-17(15(20)10-13)23-18-7-3-12(9-16(18)22)11-1-5-14(21)6-2-11/h1-10,22H
InChIKey: LFNMTUYVBXAAKI-UHFFFAOYSA-N

Cross-matching ID

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)

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.