Details of the Drug

General Information of Drug (ID: DM4XL8Z)

Drug Name

2-(2,4-dichlorophenoxy)-5-(2-methylbutyl)phenol

Synonyms

CHEMBL259403; 2-(2,4-dichlorophenoxy)-5-(2-methylbutyl)phenol; Triclosan derivative, 12; BDBM25411

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)

325.2

Logarithm of the Partition Coefficient (xlogp)

6.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H18Cl2O2
IUPAC Name: 2-(2,4-dichlorophenoxy)-5-(2-methylbutyl)phenol
Canonical SMILES: CCC(C)CC1=CC(=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl)O
InChI: InChI=1S/C17H18Cl2O2/c1-3-11(2)8-12-4-6-17(15(20)9-12)21-16-7-5-13(18)10-14(16)19/h4-7,9-11,20H,3,8H2,1-2H3
InChIKey: LHFFQFRAOUEGEB-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	Design and in silico screening of combinatorial library of antimalarial analogs of triclosan inhibiting Plasmodium falciparum enoyl-acyl carrier pr... Eur J Med Chem. 2009 Jul;44(7):3009-19.