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
CHEMBL72631
CAS Number
3739-38-6
TTD ID
D0DF1Z
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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
Cytochrome P450 4A11 (CYP4A11) OTPU5J0S CP4AB_HUMAN Gene/Protein Processing [2]
Vitamin D3 receptor OTFC7K35 VDR_HUMAN Protein Interaction/Cellular Processes [3]
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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 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.
3 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.