Details of the Drug

General Information of Drug (ID: DM5MJ3I)

Drug Name

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

Synonyms

5-benzyl-2-(2,4-dichlorophenoxy)phenol; Triclosan derivative, 20; CHEMBL405973; BDBM25419

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)

345.2

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H14Cl2O2
IUPAC Name: 5-benzyl-2-(2,4-dichlorophenoxy)phenol
Canonical SMILES: C1=CC=C(C=C1)CC2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)Cl)O
InChI: InChI=1S/C19H14Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h1-9,11-12,22H,10H2
InChIKey: LUMKUDPYQGEIPU-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.