Details of the Drug

General Information of Drug (ID: DMPKE6G)

Drug Name

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

Synonyms

4-(2,4-Dichlorophenoxy)-2'-Methylbiphenyl-3-Ol; Triclosan derivative, 15; CHEMBL261708; BDBM25414; 2-(2,4-dichlorophenoxy)-5-(2-methylphenyl)phenol

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)

345.2

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H14Cl2O2
IUPAC Name: 2-(2,4-dichlorophenoxy)-5-(2-methylphenyl)phenol
Canonical SMILES: CC1=CC=CC=C1C2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)Cl)O
InChI: InChI=1S/C19H14Cl2O2/c1-12-4-2-3-5-15(12)13-6-8-19(17(22)10-13)23-18-9-7-14(20)11-16(18)21/h2-11,22H,1H3
InChIKey: VDWAWADVXJMBAA-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]

------------------------------------------------------------------------------------

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.