NAV

2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide

Identification

Generic Name
2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide
DrugBank Accession Number
DB01827
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 223.1244
Monoisotopic: 223.025641229
Chemical Formula
C8H5F4NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGalectin-3Not AvailableHumans
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 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
3-halobenzoic acids and derivatives
Alternative Parents
2-halobenzoic acids and derivatives / Benzamides / Anisoles / Benzoyl derivatives / Methoxybenzenes / Phenoxy compounds / Fluorobenzenes / Alkyl aryl ethers / Aryl fluorides / Vinylogous halides
show 6 more
Substituents
2-halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzamide / Benzoyl / Carboxamide group
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JTXPTSGPUNTKSM-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)
IUPAC Name
2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILES
COC1=C(F)C(F)=C(C(N)=O)C(F)=C1F

References

General References
Not Available
PubChem Compound
657081
PubChem Substance
46504979
ChemSpider
571287
ZINC
ZINC000012501151
PDBe Ligand
BEK
PDB Entries
1kjr

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 Solubility0.309 mg/mLALOGPS
logP1.31ALOGPS
logP1.24Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.49Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.32 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity42.47 m3·mol-1Chemaxon
Polarizability15.8 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9925
Caco-2 permeable+0.7713
P-glycoprotein substrateNon-substrate0.8269
P-glycoprotein inhibitor INon-inhibitor0.9425
P-glycoprotein inhibitor IINon-inhibitor0.9955
Renal organic cation transporterNon-inhibitor0.873
CYP450 2C9 substrateNon-substrate0.8429
CYP450 2D6 substrateNon-substrate0.562
CYP450 3A4 substrateNon-substrate0.5081
CYP450 1A2 substrateInhibitor0.8203
CYP450 2C9 inhibitorNon-inhibitor0.8252
CYP450 2D6 inhibitorNon-inhibitor0.7353
CYP450 2C19 inhibitorNon-inhibitor0.787
CYP450 3A4 inhibitorNon-inhibitor0.8486
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.819
Ames testAMES toxic0.6604
CarcinogenicityNon-carcinogens0.8484
BiodegradationNot ready biodegradable0.8599
Rat acute toxicity2.3706 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9859
hERG inhibition (predictor II)Non-inhibitor0.884
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-MSsplash10-0pi0-3490000000-333855adface01e33cd8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-ef245f70cfa9a712ade5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-1af6c8bed4670623321f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0790000000-bca5bb6bf2597bdd7bf8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-7b0f3c706f841b381616
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0100-6590000000-146f17627f8ab4510c85
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zn9-1790000000-4255b2d0b9d4e88461e7
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]-146.08046
predicted
DeepCCS 1.0 (2019)
[M+H]+148.43846
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.53162
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Galectin-3
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Galactose-specific lectin which binds IgE. May mediate with the alpha-3, beta-1 integrin the stimulation by CSPG4 of endothelial cells migration. Together with DMBT1, required for terminal differen...
Gene Name
LGALS3
Uniprot ID
P17931
Uniprot Name
Galectin-3
Molecular Weight
26152.165 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52