Methionine Phosphinate
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Identification
- Generic Name
- Methionine Phosphinate
- DrugBank Accession Number
- DB04015
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 169.182
Monoisotopic: 169.032635835 - Chemical Formula
- C4H12NO2PS
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thioethers
- Sub Class
- Dialkylthioethers
- Direct Parent
- Dialkylthioethers
- Alternative Parents
- Sulfenyl compounds / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Dialkylthioether / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organophosphorus compound / Organopnictogen compound / Primary aliphatic amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CZRBNMUARBZMHQ-SCSAIBSYSA-N
- InChI
- InChI=1S/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/t4-/m1/s1
- IUPAC Name
- [(1R)-1-amino-3-(methylsulfanyl)propyl]phosphinic acid
- SMILES
- CSCC[C@H](N)P(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6398483
- PubChem Substance
- 46507350
- ChemSpider
- 16744113
- ZINC
- ZINC000029326788
- PDBe Ligand
- MPJ
- PDB Entries
- 1c24 / 1pfu / 3jwa
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 29.7 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.7 Chemaxon logS -0.76 ALOGPS pKa (Strongest Acidic) 0.25 Chemaxon pKa (Strongest Basic) 9.84 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 4 Chemaxon Refractivity 39.91 m3·mol-1 Chemaxon Polarizability 16.34 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 + 0.7712 Blood Brain Barrier + 0.8471 Caco-2 permeable - 0.6045 P-glycoprotein substrate Non-substrate 0.5727 P-glycoprotein inhibitor I Non-inhibitor 0.9588 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.8775 CYP450 2C9 substrate Non-substrate 0.6837 CYP450 2D6 substrate Non-substrate 0.7366 CYP450 3A4 substrate Non-substrate 0.6569 CYP450 1A2 substrate Non-inhibitor 0.8502 CYP450 2C9 inhibitor Non-inhibitor 0.8886 CYP450 2D6 inhibitor Non-inhibitor 0.9102 CYP450 2C19 inhibitor Non-inhibitor 0.8731 CYP450 3A4 inhibitor Non-inhibitor 0.851 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9864 Ames test Non AMES toxic 0.6403 Carcinogenicity Non-carcinogens 0.8059 Biodegradation Not ready biodegradable 0.8946 Rat acute toxicity 2.0470 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8647 hERG inhibition (predictor II) Non-inhibitor 0.916
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0gvp-9300000000-083a9ed7b6b1b4744034 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0900000000-0dc1690cb5a7809fc065 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-37ec9150bb4c151adae4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-b86f488fcb9db41a1af7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-114r-9800000000-3f76bae189119c8966d7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-2465046572f1bc984d7b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-042601caf8abf922f18a 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]- 125.33995 predictedDeepCCS 1.0 (2019) [M+H]+ 128.41505 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.11958 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