NAV

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

Identification

Generic Name
5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID
DrugBank Accession Number
DB07759
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 256.1774
Monoisotopic: 256.034728705
Chemical Formula
C12H7F3O3
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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Furoic acids / Heteroaromatic compounds / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Carboxylic acid / Carboxylic acid derivative / Furan / Furoic acid / Furoic acid or derivatives / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IJPNRBZMRINMMR-UHFFFAOYSA-N
InChI
InChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
IUPAC Name
5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
SMILES
OC(=O)C1=CC=C(O1)C1=CC=CC=C1C(F)(F)F

References

General References
Not Available
PubChem Compound
647499
PubChem Substance
99444230
ChemSpider
562347
BindingDB
50175443
ChEMBL
CHEMBL200377
ZINC
ZINC000000349812
PDBe Ligand
FC3
PDB Entries
2evc

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 Solubility0.0504 mg/mLALOGPS
logP3.34ALOGPS
logP3.14Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.13Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.44 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity56.69 m3·mol-1Chemaxon
Polarizability21.35 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9838
Caco-2 permeable+0.5762
P-glycoprotein substrateNon-substrate0.822
P-glycoprotein inhibitor INon-inhibitor0.8949
P-glycoprotein inhibitor IINon-inhibitor0.7097
Renal organic cation transporterNon-inhibitor0.9272
CYP450 2C9 substrateNon-substrate0.8035
CYP450 2D6 substrateNon-substrate0.8842
CYP450 3A4 substrateNon-substrate0.7388
CYP450 1A2 substrateNon-inhibitor0.7259
CYP450 2C9 inhibitorNon-inhibitor0.731
CYP450 2D6 inhibitorNon-inhibitor0.9424
CYP450 2C19 inhibitorNon-inhibitor0.6647
CYP450 3A4 inhibitorNon-inhibitor0.9161
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8006
Ames testNon AMES toxic0.8233
CarcinogenicityNon-carcinogens0.7591
BiodegradationNot ready biodegradable0.9522
Rat acute toxicity2.7781 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.996
hERG inhibition (predictor II)Non-inhibitor0.9069
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-MSsplash10-001i-1950000000-f82ad926144f50c82e01
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-8f3661914b29389f0aef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-5aa528d0de78061acf96
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0290000000-865e90d10311c6c1d263
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-96279adb632bc59c62a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02cs-1900000000-c91ddf329773a0ef3476
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0296-0930000000-3e98d0b9810cd2e39476
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]-153.1165
predicted
DeepCCS 1.0 (2019)
[M+H]+155.49701
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.67764
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 21:25 / Updated at June 12, 2020 16:52