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]
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) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
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
CHEMBL6613
CAS Number
42576-02-3
TTD ID
D0KH3M
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]

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]
Molecular Interaction Atlas (MIA) 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.