Details of the Drug

General Information of Drug (ID: DMCNU6I)

Drug Name

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

Synonyms

5-butyl-2-(2,4-dichlorophenoxy)phenol; Triclosan derivative, 10; CHEMBL405402

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)

6.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H16Cl2O2
IUPAC Name: 5-butyl-2-(2,4-dichlorophenoxy)phenol
Canonical SMILES: CCCCC1=CC(=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl)O
InChI: InChI=1S/C16H16Cl2O2/c1-2-3-4-11-5-7-16(14(19)9-11)20-15-8-6-12(17)10-13(15)18/h5-10,19H,2-4H2,1H3
InChIKey: YJSDMDYNCMZAED-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.