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Identification
NameL-Alpha-Glycerophosphorylserine
Accession NumberDB02497  (EXPT01649)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 259.151
Monoisotopic: 259.045702941
Chemical FormulaC6H14NO8P
InChI KeyZWZWYGMENQVNFU-WHFBIAKZSA-N
InChI
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
IUPAC Name
(2S)-2-amino-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)propanoic acid
SMILES
N[C@@H](CO[P@](O)(=O)OC[C@@H](O)CO)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassMonosaccharides
Direct parentMonosaccharide Phosphates
Alternative parentsAlpha Amino Acids and Derivatives; Phosphoethanolamines; Trioses; Organic Phosphoric Acids; 1,2-Diols; Secondary Alcohols; Enolates; Polyamines; Primary Alcohols; Carboxylic Acids; Monoalkylamines
Substituentsphosphoethanolamine; triose monosaccharide; organic phosphate; phosphoric acid ester; 1,2-diol; secondary alcohol; polyol; carboxylic acid derivative; carboxylic acid; enolate; primary alcohol; polyamine; primary aliphatic amine; primary amine; alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked tot he carbohydrate unit.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.785
Blood Brain Barrier + 0.528
Caco-2 permeable - 0.7122
P-glycoprotein substrate Non-substrate 0.7665
P-glycoprotein inhibitor I Non-inhibitor 0.8534
P-glycoprotein inhibitor II Non-inhibitor 0.9639
Renal organic cation transporter Non-inhibitor 0.9419
CYP450 2C9 substrate Non-substrate 0.9126
CYP450 2D6 substrate Non-substrate 0.8235
CYP450 3A4 substrate Non-substrate 0.7084
CYP450 1A2 substrate Non-inhibitor 0.8896
CYP450 2C9 substrate Non-inhibitor 0.903
CYP450 2D6 substrate Non-inhibitor 0.9109
CYP450 2C19 substrate Non-inhibitor 0.8406
CYP450 3A4 substrate Non-inhibitor 0.7952
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9876
Ames test Non AMES toxic 0.7053
Carcinogenicity Non-carcinogens 0.7641
Biodegradation Ready biodegradable 0.535
Rat acute toxicity 1.9841 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.951
hERG inhibition (predictor II) Non-inhibitor 0.9193
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.96e+01 g/lALOGPS
logP-2.8ALOGPS
logP-4.3ChemAxon
logS-1.1ALOGPS
pKa (strongest acidic)1.51ChemAxon
pKa (strongest basic)9.38ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count5ChemAxon
polar surface area159.54ChemAxon
rotatable bond count8ChemAxon
refractivity49.65ChemAxon
polarizability21.6ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936407
PubChem Substance46505969
ChemSpider399511
HETGSE
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Annexin A5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Annexin A5 P08758 Details

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
  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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18