Details of the Drug

General Information of Drug (ID: DMJRK47)

Drug Name
M-Phenoxybenzoic Acid For Cis-Isomer
Synonyms
3-Phenoxybenzoic acid; 3739-38-6; m-Phenoxybenzoic acid; Benzoic acid, 3-phenoxy-; 3-Carboxydiphenyl ether; UNII-69DC2655VH; BENZOIC ACID, m-PHENOXY-; 3-Phenoxy-benzoic acid; EINECS 223-121-2; CHEMBL663; BRN 2105574; M-PHENOXYBENZOIC ACID FOR CIS-ISOMER; CHEBI:72631; NXTDJHZGHOFSQG-UHFFFAOYSA-N; 69DC2655VH; VJJ; 3-Phenoxybenzoicacid; m-phenoxy benzoic acid; m-carboxydiphenyl ether; PubChem14424; 3-phenoxy benzoic acid; meta-phenoxybenzoic acid; ACMC-1CJQX; Enamine_000396; AC1L2EBV; Benzoic acid,3-phenoxy-; 3-PhOC6H4COOH
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) 214.22
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H10O3
IUPAC Name
3-phenoxybenzoic acid
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
InChIKey
NXTDJHZGHOFSQG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19539
ChEBI ID
CHEBI:72631
CAS Number
3739-38-6
TTD ID
D0DF1Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Androgen receptor (AR) OTUBKAZZ ANDR_HUMAN Gene/Protein Processing [2]
Apoptosis regulator BAX (BAX) OTAW0V4V BAX_HUMAN Gene/Protein Processing [3]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [3]
Caspase-9 (CASP9) OTD4RFFG CASP9_HUMAN Gene/Protein Processing [3]
Cytochrome P450 1A2 (CYP1A2) OTLLBX48 CP1A2_HUMAN Protein Interaction/Cellular Processes [4]
Cytochrome P450 4A11 (CYP4A11) OTPU5J0S CP4AB_HUMAN Gene/Protein Processing [5]
Glutathione S-transferase P (GSTP1) OTLP0A0Y GSTP1_HUMAN Protein Interaction/Cellular Processes [4]
Nuclear receptor ROR-alpha (RORA) OTGQT12P RORA_HUMAN Protein Interaction/Cellular Processes [4]
Nuclear receptor ROR-gamma (RORC) OTUBFRPC RORG_HUMAN Protein Interaction/Cellular Processes [4]
Retinoic acid receptor RXR-gamma (RXRG) OT254B09 RXRG_HUMAN Protein Interaction/Cellular Processes [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dihydrodiol dehydrogenase type I (AKR1C3) DTT AKR1C3 4.06E-01 1.39 0.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Nonsteroidal anti-inflammatory drugs and their analogues as inhibitors of aldo-keto reductase AKR1C3: new lead compounds for the development of ant... Bioorg Med Chem Lett. 2005 Dec 1;15(23):5170-5.
2 Assessing hormone receptor activities of pyrethroid insecticides and their metabolites in reporter gene assays. Toxicol Sci. 2010 Jul;116(1):58-66. doi: 10.1093/toxsci/kfq120. Epub 2010 Apr 21.
3 -Cypermethrin and its metabolite 3-phenoxybenzoic acid induce cytotoxicity and block granulocytic cell differentiation in HL-60 cells. Acta Biochim Biophys Sin (Shanghai). 2018 Aug 1;50(8):740-747. doi: 10.1093/abbs/gmy068.
4 Structure-based Identification of Endocrine Disrupting Pesticides Targeting Breast Cancer Proteins. Toxicology. 2020 Jun;439:152459. doi: 10.1016/j.tox.2020.152459. Epub 2020 Apr 9.
5 An Evaluation of the Human Relevance of the Liver Tumors Observed in Female Mice Treated With Permethrin Based on Mode of Action. Toxicol Sci. 2020 May 1;175(1):50-63. doi: 10.1093/toxsci/kfaa017.