Difluoromethionine
Identification
- Name
- Difluoromethionine
- Accession Number
- DB03816
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Difluoromethionine (DB03816)
- 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.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMethionine--tRNA ligase 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
Learn about our commercial Adverse Effects data.
Learn More- 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
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[C@@H](CCSC(F)F)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pfv
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 21.6 mg/mL ALOGPS logP -2 ALOGPS logP -1.1 ChemAxon logS -0.93 ALOGPS pKa (Strongest Acidic) 1.95 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 37.76 m3·mol-1 ChemAxon Polarizability 15.77 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 + 0.991 Blood Brain Barrier + 0.9203 Caco-2 permeable - 0.6472 P-glycoprotein substrate Non-substrate 0.8016 P-glycoprotein inhibitor I Non-inhibitor 0.9581 P-glycoprotein inhibitor II Non-inhibitor 0.9781 Renal organic cation transporter Non-inhibitor 0.9214 CYP450 2C9 substrate Non-substrate 0.822 CYP450 2D6 substrate Non-substrate 0.7835 CYP450 3A4 substrate Non-substrate 0.7474 CYP450 1A2 substrate Non-inhibitor 0.7271 CYP450 2C9 inhibitor Non-inhibitor 0.8823 CYP450 2D6 inhibitor Non-inhibitor 0.9339 CYP450 2C19 inhibitor Non-inhibitor 0.8843 CYP450 3A4 inhibitor Non-inhibitor 0.9258 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9731 Ames test Non AMES toxic 0.6104 Carcinogenicity Non-carcinogens 0.8629 Biodegradation Not ready biodegradable 0.817 Rat acute toxicity 2.3926 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9862 hERG inhibition (predictor II) Non-inhibitor 0.9236
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not 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
- 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]
- 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