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Identification
NameL-Alpha-Glycerophosphorylserine
Accession NumberDB02497  (EXPT01649)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Saccharide
  • Secondary alcohol
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.785
Blood Brain Barrier+0.528
Caco-2 permeable-0.7122
P-glycoprotein substrateNon-substrate0.7665
P-glycoprotein inhibitor INon-inhibitor0.8534
P-glycoprotein inhibitor IINon-inhibitor0.9639
Renal organic cation transporterNon-inhibitor0.9419
CYP450 2C9 substrateNon-substrate0.9126
CYP450 2D6 substrateNon-substrate0.8235
CYP450 3A4 substrateNon-substrate0.7084
CYP450 1A2 substrateNon-inhibitor0.8896
CYP450 2C9 substrateNon-inhibitor0.903
CYP450 2D6 substrateNon-inhibitor0.9109
CYP450 2C19 substrateNon-inhibitor0.8406
CYP450 3A4 substrateNon-inhibitor0.7952
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9876
Ames testNon AMES toxic0.7053
CarcinogenicityNon-carcinogens0.7641
BiodegradationReady biodegradable0.535
Rat acute toxicity1.9841 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.951
hERG inhibition (predictor II)Non-inhibitor0.9193
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility19.6 mg/mLALOGPS
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 Area159.54 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.65 m3·mol-1ChemAxon
Polarizability21.6 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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