Trifluoromethionine
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Identification
- Generic Name
- Trifluoromethionine
- DrugBank Accession Number
- DB03799
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 203.183
Monoisotopic: 203.02278381 - Chemical Formula
- C5H8F3NO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine--tRNA ligase Not Available Escherichia coli (strain K12) UMethionine aminopeptidase Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- 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 / Trihalomethanes / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organofluorides show 5 more
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkylthioether / Fatty acid / Fatty acyl show 20 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- organofluorine compound, non-proteinogenic L-alpha-amino acid, L-methionine derivative (CHEBI:43978)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QH3U5JK2DR
- CAS number
- Not Available
- InChI Key
- YLJLTSVBCXYTQK-VKHMYHEASA-N
- InChI
- InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-[(trifluoromethyl)sulfanyl]butanoic acid
- SMILES
- N[C@@H](CCSC(F)(F)F)C(O)=O
References
- Synthesis Reference
Norio SHIBATA, Hiroyuki YASUI, "Simple preparation of trifluoromethionine and derivatives thereof." U.S. Patent US20110015433, issued January 20, 2011.
US20110015433- General References
- Not Available
- External Links
- PDB Entries
- 1c22 / 1pfw
Clinical Trials
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
Property Value Source Water Solubility 12.8 mg/mL ALOGPS logP -1.9 ALOGPS logP -0.85 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.59 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 37.81 m3·mol-1 Chemaxon Polarizability 15.85 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9814 Blood Brain Barrier + 0.9353 Caco-2 permeable - 0.6371 P-glycoprotein substrate Non-substrate 0.7842 P-glycoprotein inhibitor I Non-inhibitor 0.9614 P-glycoprotein inhibitor II Non-inhibitor 0.9699 Renal organic cation transporter Non-inhibitor 0.9263 CYP450 2C9 substrate Non-substrate 0.8197 CYP450 2D6 substrate Non-substrate 0.7865 CYP450 3A4 substrate Non-substrate 0.726 CYP450 1A2 substrate Non-inhibitor 0.6821 CYP450 2C9 inhibitor Non-inhibitor 0.8807 CYP450 2D6 inhibitor Non-inhibitor 0.9262 CYP450 2C19 inhibitor Non-inhibitor 0.8591 CYP450 3A4 inhibitor Non-inhibitor 0.9136 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9709 Ames test Non AMES toxic 0.7609 Carcinogenicity Non-carcinogens 0.8574 Biodegradation Not ready biodegradable 0.9285 Rat acute toxicity 2.4381 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9944 hERG inhibition (predictor II) Non-inhibitor 0.9031
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-9400000000-41fa4659009e0896d063 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0290000000-49bb6f406227cd35fef3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-42f4f3a80ea7a8f9c1da Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-4910000000-aadf51c9349507927f58 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-986393b8dbad9d262f9d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-8900000000-59d77d30514786eb47b0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-9500000000-912030f2f12ca9ed9ec5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.40074 predictedDeepCCS 1.0 (2019) [M+H]+ 139.7733 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.33565 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine--tRNA ligase
- 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
2. DetailsMethionine 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52