Details of the Drug

General Information of Drug (ID: DMAJ8BS)

Drug Name

5-chloro-2-(2-chloro-4-nitrophenoxy)phenol

Synonyms

5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL; CHEMBL370595; TN2; AC1OA9SQ; Phenol, 5-chloro-2-(2-chloro-4-nitrophenoxy)-; BDBM50174770; 36859-73-1; 5-chloro-(2-chloro-4-nitrophenoxy)phenol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

300.09

Topological Polar Surface Area (xlogp)

4.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H7Cl2NO4
IUPAC Name: 5-chloro-2-(2-chloro-4-nitrophenoxy)phenol
Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)OC2=C(C=C(C=C2)Cl)O
InChI: InChI=1S/C12H7Cl2NO4/c13-7-1-3-12(10(16)5-7)19-11-4-2-8(15(17)18)6-9(11)14/h1-6,16H
InChIKey: DEDBMNCDHFNYKX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6852143
TTD ID: D0Z7FM

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	Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. ... Bioorg Med Chem Lett. 2005 Dec 1;15(23):5247-52.
2	Novel molecular targets for antimalarial drug development. Chem Biol Drug Des. 2008 Apr;71(4):287-97.
3	Green tea catechins potentiate triclosan binding to enoyl-ACP reductase from Plasmodium falciparum (PfENR). J Med Chem. 2007 Feb 22;50(4):765-75.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Inhibition of Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids. J Med Chem. 2006 Jun 1;49(11):3345-53.
6	Lipid biosynthesis as a target for antibacterial agents. Prog Lipid Res. 2001 Nov;40(6):467-97.