NAV

Methionine Phosphinate

Identification

Generic Name
Methionine Phosphinate
DrugBank Accession Number
DB04015
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 169.182
Monoisotopic: 169.032635835
Chemical Formula
C4H12NO2PS
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)
UMethionine aminopeptidaseNot 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 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
PubChem Compound
6398483
PubChem Substance
46507350
ChemSpider
16744113
ZINC
ZINC000029326788
PDBe Ligand
MPJ
PDB Entries
1c24 / 1pfu / 3jwa

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 Solubility29.7 mg/mLALOGPS
logP-1.3ALOGPS
logP-1.7Chemaxon
logS-0.76ALOGPS
pKa (Strongest Acidic)0.25Chemaxon
pKa (Strongest Basic)9.84Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity39.91 m3·mol-1Chemaxon
Polarizability16.34 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7712
Blood Brain Barrier+0.8471
Caco-2 permeable-0.6045
P-glycoprotein substrateNon-substrate0.5727
P-glycoprotein inhibitor INon-inhibitor0.9588
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.8775
CYP450 2C9 substrateNon-substrate0.6837
CYP450 2D6 substrateNon-substrate0.7366
CYP450 3A4 substrateNon-substrate0.6569
CYP450 1A2 substrateNon-inhibitor0.8502
CYP450 2C9 inhibitorNon-inhibitor0.8886
CYP450 2D6 inhibitorNon-inhibitor0.9102
CYP450 2C19 inhibitorNon-inhibitor0.8731
CYP450 3A4 inhibitorNon-inhibitor0.851
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9864
Ames testNon AMES toxic0.6403
CarcinogenicityNon-carcinogens0.8059
BiodegradationNot ready biodegradable0.8946
Rat acute toxicity2.0470 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8647
hERG inhibition (predictor II)Non-inhibitor0.916
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-MSsplash10-0gvp-9300000000-083a9ed7b6b1b4744034
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0900000000-0dc1690cb5a7809fc065
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-37ec9150bb4c151adae4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-b86f488fcb9db41a1af7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-114r-9800000000-3f76bae189119c8966d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-2465046572f1bc984d7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-042601caf8abf922f18a
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]-125.33995
predicted
DeepCCS 1.0 (2019)
[M+H]+128.41505
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.11958
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]
Details2. Methionine 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
  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