Details of the Drug

General Information of Drug (ID: DMB96SY)

Drug Name

4-(2,4-dichloro-phenoxy)-biphenyl-3-ol

Synonyms

Triclosan derivative, 3; CHEMBL258772; BDBM25402; 2-(2,4-dichlorophenoxy)-5-phenylphenol

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)

331.2

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H12Cl2O2
IUPAC Name: 2-(2,4-dichlorophenoxy)-5-phenylphenol
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)Cl)O
InChI: InChI=1S/C18H12Cl2O2/c19-14-7-9-17(15(20)11-14)22-18-8-6-13(10-16(18)21)12-4-2-1-3-5-12/h1-11,21H
InChIKey: NOKHJANPMHROFU-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	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.