NAV

5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID

Identification

Generic Name
5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID
DrugBank Accession Number
DB07304
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 272.1768
Monoisotopic: 272.029643327
Chemical Formula
C12H7F3O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidaseNot AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furans
Sub Class
Furoic acid and derivatives
Direct Parent
Furoic acids
Alternative Parents
Phenoxy compounds / Phenol ethers / Heteroaromatic compounds / Trihalomethanes / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organofluorides / Organic oxides
show 2 more
Substituents
Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Furoic acid / Halomethane / Heteroaromatic compound / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PSLFQKRPFOCZHR-UHFFFAOYSA-N
InChI
InChI=1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)
IUPAC Name
5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
SMILES
OC(=O)C1=CC=C(O1)C1=C(OC(F)(F)F)C=CC=C1

References

General References
Not Available
PubChem Compound
834826
PubChem Substance
99443775
ChemSpider
729148
BindingDB
50175458
ChEMBL
CHEMBL199441
ZINC
ZINC000004658787
PDBe Ligand
A04
PDB Entries
2q94

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0436 mg/mLALOGPS
logP3.42ALOGPS
logP3.69Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.13Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area59.67 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.79 m3·mol-1Chemaxon
Polarizability22.19 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9973
Blood Brain Barrier+0.9826
Caco-2 permeable-0.5472
P-glycoprotein substrateNon-substrate0.7639
P-glycoprotein inhibitor INon-inhibitor0.8202
P-glycoprotein inhibitor IINon-inhibitor0.5155
Renal organic cation transporterNon-inhibitor0.9205
CYP450 2C9 substrateNon-substrate0.8064
CYP450 2D6 substrateNon-substrate0.8774
CYP450 3A4 substrateNon-substrate0.6946
CYP450 1A2 substrateNon-inhibitor0.8381
CYP450 2C9 inhibitorNon-inhibitor0.8314
CYP450 2D6 inhibitorNon-inhibitor0.948
CYP450 2C19 inhibitorInhibitor0.6452
CYP450 3A4 inhibitorNon-inhibitor0.8475
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6268
Ames testNon AMES toxic0.8099
CarcinogenicityNon-carcinogens0.8592
BiodegradationNot ready biodegradable0.9112
Rat acute toxicity3.0668 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9934
hERG inhibition (predictor II)Non-inhibitor0.9297
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f6t-3960000000-6eb51ec5e14ade2f1469
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-ec04104bf435c5a1a461
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-3bfc79492d3c99fc6502
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0090000000-f9d8b882b1b8a1fdbe4d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kdi-0090000000-8c7135c65685af15dbf9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0j7j-0940000000-8c32036c7b14037328a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0690000000-33ad6173a92760250c16
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-154.87506
predicted
DeepCCS 1.0 (2019)
[M+H]+157.24832
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.3262
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metalloaminopeptidase activity
Specific Function
Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
Gene Name
map
Uniprot ID
P0AE18
Uniprot Name
Methionine aminopeptidase
Molecular Weight
29330.585 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52