NAV

Difluoromethionine

Identification

Generic Name
Difluoromethionine
DrugBank Accession Number
DB03816
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 185.192
Monoisotopic: 185.032205637
Chemical Formula
C5H9F2NO2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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 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
Affected organisms
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
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-MSsplash10-0zfu-9200000000-00f3cf51e53badfe3a92
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2900000000-ef0dbb265a5a795559a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-8b7e484f04feca90c6dc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fu-6900000000-e10fc0a4d319583b8c3a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-5c6f44b49e47db4eabad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-9000000000-1a518513a12bfa3a0914
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-fa67fdadaf3b20a1131a
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]-131.60414
predicted
DeepCCS 1.0 (2019)
[M+H]+135.43245
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.56076
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine--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
  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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52