Details of the Drug

General Information of Drug (ID: DMKOFRE)

Drug Name

2-(2,4-dichlorophenoxy)-5-isobutylphenol

Synonyms

Triclosan derivative, 11; CHEMBL261521; BDBM25410

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)

311.2

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H16Cl2O2
IUPAC Name: 2-(2,4-dichlorophenoxy)-5-(2-methylpropyl)phenol
Canonical SMILES: CC(C)CC1=CC(=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl)O
InChI: InChI=1S/C16H16Cl2O2/c1-10(2)7-11-3-5-16(14(19)8-11)20-15-6-4-12(17)9-13(15)18/h3-6,8-10,19H,7H2,1-2H3
InChIKey: ZPZSZEVICIKUBD-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	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.