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

Logarithm of the Partition Coefficient (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

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.