Arabinose-5-phosphate

Identification

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Name
Arabinose-5-phosphate
Accession Number
DB03745  (EXPT00375)
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: 232.1257
Monoisotopic: 232.034803904
Chemical Formula
C5H13O8P
InChI Key
VJDOAZKNBQCAGE-WDCZJNDASA-N
InChI
InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1
IUPAC Name
{[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]oxy}phosphonic acid
SMILES
[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U2-dehydro-3-deoxyphosphooctonate aldolaseNot AvailableAquifex aeolicus (strain VF5)
URibose-5-phosphate isomerase ANot AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
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
5287584
PubChem Substance
46505192
ChemSpider
4449917
HET
A5P
PDB Entries
1fww / 1fxq / 1fy6 / 1lrq / 1t8x / 1uj6 / 2a2i / 2cxp / 2ef9 / 2nws
show 6 more

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 Solubility28.5 mg/mLALOGPS
logP-2.1ALOGPS
logP-3.2ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area147.68 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.31 m3·mol-1ChemAxon
Polarizability18.82 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9162
Blood Brain Barrier+0.6811
Caco-2 permeable-0.7414
P-glycoprotein substrateNon-substrate0.6939
P-glycoprotein inhibitor INon-inhibitor0.853
P-glycoprotein inhibitor IINon-inhibitor0.9348
Renal organic cation transporterNon-inhibitor0.9303
CYP450 2C9 substrateNon-substrate0.8396
CYP450 2D6 substrateNon-substrate0.8305
CYP450 3A4 substrateNon-substrate0.6527
CYP450 1A2 substrateNon-inhibitor0.8969
CYP450 2C9 inhibitorNon-inhibitor0.8915
CYP450 2D6 inhibitorNon-inhibitor0.9128
CYP450 2C19 inhibitorNon-inhibitor0.8652
CYP450 3A4 inhibitorNon-inhibitor0.9562
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9723
Ames testNon AMES toxic0.8835
CarcinogenicityNon-carcinogens0.6843
BiodegradationNot ready biodegradable0.6044
Rat acute toxicity2.0062 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9016
hERG inhibition (predictor II)Non-inhibitor0.8487
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

Description
This compound belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharide phosphates
Alternative Parents
Pentoses / Monoalkyl phosphates / Secondary alcohols / Polyols / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Pentose monosaccharide / Monosaccharide phosphate / Monoalkyl phosphate / Alkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Secondary alcohol / Polyol / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Aquifex aeolicus (strain VF5)
Pharmacological action
Unknown
General Function
3-deoxy-8-phosphooctulonate synthase activity
Specific Function
Not Available
Gene Name
kdsA
Uniprot ID
O66496
Uniprot Name
2-dehydro-3-deoxyphosphooctonate aldolase
Molecular Weight
29734.17 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
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Ribose-5-phosphate isomerase activity
Specific Function
Catalyzes the reversible conversion of ribose-5-phosphate to ribulose 5-phosphate.
Gene Name
rpiA
Uniprot ID
Q5SIR5
Uniprot Name
Ribose-5-phosphate isomerase A
Molecular Weight
24066.72 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]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:23