Details of the Drug

General Information of Drug (ID: DM4MUXT)

Drug Name

BIFENOX

Synonyms

BIFENOX; 42576-02-3; Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate; Modown; Caswell No. 561AA; MC-4379; 5-(2,4-Dichlorophenoxy)-2-nitrobenzoic acid methyl ester; UNII-KSB85XT26Y; Bifenox [ANSI:BSI:ISO]; CCRIS 7158; Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro-, methyl ester; HSDB 6567; EINECS 255-894-7; EPA Pesticide Chemical Code 104301; BRN 2170169; KSB85XT26Y; CHEMBL449928; CHEBI:6613; SUSRORUBZHMPCO-UHFFFAOYSA-N; W-110976; Modown 4 flowable; MODOWN(R); AC1L21BG; DSSTox_RID_79477; DSSTox_CID_20320; DSSTox_GSID_40320

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)

342.1

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H9Cl2NO5
IUPAC Name: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
Canonical SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
InChI: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3
InChIKey: SUSRORUBZHMPCO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 39230
ChEBI ID: CHEBI:6613
CAS Number: 42576-02-3
TTD ID: D0KH3M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hormone sensitive lipase (LIPE)	TTLUQ8E	LIPS_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Nuclear receptor subfamily 1 group I member 3 (NR1I3)	OTS3SGH7	NR1I3_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of n... J Med Chem. 2008 Oct 23;51(20):6478-94.
2	Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay. Toxicol In Vitro. 2018 Feb;46:335-349. doi: 10.1016/j.tiv.2017.09.014. Epub 2017 Sep 18.