Details of the Drug

General Information of Drug (ID: DMS7POY)

Drug Name

4-(2,4-dichlorophenoxy)-3-hydroxybenzonitrile

Synonyms

Triclosan derivative, 4; SCHEMBL3365482; CHEMBL260168; BDBM25403; QYLRCMQANMWAOJ-UHFFFAOYSA-N; ZINC29059641; 4-(2,4-dichlorophenoxy)-3-hydroxy-benzonitrile; hydroxybenzonitrile (19)

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): 0

Molecular Weight (mw)

280.1

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H7Cl2NO2
IUPAC Name: 4-(2,4-dichlorophenoxy)-3-hydroxybenzonitrile
Canonical SMILES: C1=CC(=C(C=C1C#N)O)OC2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C13H7Cl2NO2/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6,17H
InChIKey: QYLRCMQANMWAOJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25023955
TTD ID: D0U7MR

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)

MIA Detail

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.