Difluoromethionine

Identification

Name
Difluoromethionine
Accession Number
DB03816
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 185.192
Monoisotopic: 185.032205637
Chemical Formula
C5H9F2NO2S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMethionine--tRNA ligaseNot 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Thia fatty acids / Halogenated fatty acids / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organofluorides / Organic oxides
show 4 more
Substituents
Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkylthioether / Fatty acid / Fatty acyl
show 18 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YHBNXKYHZMAFED-VKHMYHEASA-N
InChI
InChI=1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1
IUPAC Name
(2S)-2-amino-4-[(difluoromethyl)sulfanyl]butanoic acid
SMILES
N[[email protected]@H](CCSC(F)F)C(O)=O

References

General References
Not Available
PubChem Compound
447827
PubChem Substance
46506881
ChemSpider
394805
PDBe Ligand
2FM
PDB Entries
1pfv

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 Solubility21.6 mg/mLALOGPS
logP-2ALOGPS
logP-1.1ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.95ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.76 m3·mol-1ChemAxon
Polarizability15.77 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.991
Blood Brain Barrier+0.9203
Caco-2 permeable-0.6472
P-glycoprotein substrateNon-substrate0.8016
P-glycoprotein inhibitor INon-inhibitor0.9581
P-glycoprotein inhibitor IINon-inhibitor0.9781
Renal organic cation transporterNon-inhibitor0.9214
CYP450 2C9 substrateNon-substrate0.822
CYP450 2D6 substrateNon-substrate0.7835
CYP450 3A4 substrateNon-substrate0.7474
CYP450 1A2 substrateNon-inhibitor0.7271
CYP450 2C9 inhibitorNon-inhibitor0.8823
CYP450 2D6 inhibitorNon-inhibitor0.9339
CYP450 2C19 inhibitorNon-inhibitor0.8843
CYP450 3A4 inhibitorNon-inhibitor0.9258
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9731
Ames testNon AMES toxic0.6104
CarcinogenicityNon-carcinogens0.8629
BiodegradationNot ready biodegradable0.817
Rat acute toxicity2.3926 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9862
hERG inhibition (predictor II)Non-inhibitor0.9236
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Is required not only for elongation of protein synthesis but also for the initiation of all mRNA translation through initiator tRNA(fMet) aminoacylation.
Gene Name
metG
Uniprot ID
P00959
Uniprot Name
Methionine--tRNA ligase
Molecular Weight
76254.1 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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