You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameMethionine Phosphinate
Accession NumberDB04015  (EXPT02222)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 169.182
Monoisotopic: 169.032635835
Chemical FormulaC4H12NO2PS
InChI KeyCZRBNMUARBZMHQ-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[[email protected]](N)P(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Methionine--tRNA ligaseProteinunknownNot AvailableEscherichia coli (strain K12)P00959 details
Methionine aminopeptidaseProteinunknownNot AvailableEscherichia coli (strain K12)P0AE18 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Primary amine
  • Organophosphorus compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot 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
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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
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, Ser, Thr, or Val). Requires deformylation of the N(alpha)-formylated initiator methionine before it can be hydrolyzed.
Gene Name:
map
Uniprot ID:
P0AE18
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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23