5-Phosphoarabinonic Acid

Identification

Name
5-Phosphoarabinonic Acid
Accession Number
DB03042  (EXPT02485)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 246.1092
Monoisotopic: 246.014068462
Chemical Formula
C5H11O9P
InChI Key
HNECGPFIYSOYHF-JJYYJPOSSA-N
InChI
InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4+/m1/s1
IUPAC Name
(2S,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentanoic acid
SMILES
[H][[email protected]@](O)(COP(O)(O)=O)[[email protected]@]([H])(O)[[email protected]]([H])(O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlucose-6-phosphate isomerase BNot AvailableGeobacillus stearothermophilus
UGlucose-6-phosphate isomeraseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
191445
PubChem Substance
46509004
ChemSpider
166252
HET
PA5
PDB Entries
1c7r / 1g98 / 1gzv / 1nuh / 1qxr / 1tzc / 1x7n / 1x82 / 4lta / 4luk

Clinical Trials

Clinical Trials
Not Available

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 Solubility20.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.9ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.75 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.18 m3·mol-1ChemAxon
Polarizability18.92 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9798
Blood Brain Barrier+0.8794
Caco-2 permeable-0.782
P-glycoprotein substrateNon-substrate0.6931
P-glycoprotein inhibitor INon-inhibitor0.9207
P-glycoprotein inhibitor IINon-inhibitor0.9755
Renal organic cation transporterNon-inhibitor0.9549
CYP450 2C9 substrateNon-substrate0.8309
CYP450 2D6 substrateNon-substrate0.848
CYP450 3A4 substrateNon-substrate0.6411
CYP450 1A2 substrateNon-inhibitor0.916
CYP450 2C9 inhibitorNon-inhibitor0.9082
CYP450 2D6 inhibitorNon-inhibitor0.9142
CYP450 2C19 inhibitorNon-inhibitor0.9005
CYP450 3A4 inhibitorNon-inhibitor0.945
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9867
Ames testNon AMES toxic0.855
CarcinogenicityNon-carcinogens0.7714
BiodegradationReady biodegradable0.8123
Rat acute toxicity2.0431 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9785
hERG inhibition (predictor II)Non-inhibitor0.9001
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Glucose-6-phosphate isomerase activity
Specific Function
Not Available
Gene Name
pgiB
Uniprot ID
P13376
Uniprot Name
Glucose-6-phosphate isomerase B
Molecular Weight
50140.56 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
Human
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Besides it's role as a glycolytic enzyme, mammalian GPI can function as a tumor-secreted cytokine and an angiogenic factor (AMF) that stimulates endothelial cell motility. GPI is also a neurotrophi...
Gene Name
GPI
Uniprot ID
P06744
Uniprot Name
Glucose-6-phosphate isomerase
Molecular Weight
63146.745 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]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:07