5-Phosphoarabinonic Acid
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Identification
- Generic Name
- 5-Phosphoarabinonic Acid
- DrugBank Accession Number
- DB03042
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 246.1092
Monoisotopic: 246.014068462 - Chemical Formula
- C5H11O9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlucose-6-phosphate isomerase B Not Available Geobacillus stearothermophilus UGlucose-6-phosphate isomerase Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1c7r / 1g98 / 1gzv / 1nuh / 1qxr / 1tzc / 1x7n / 1x82 / 4lta / 4luk … show 2 more
Clinical Trials
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
Property Value Source Water Solubility 20.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.9 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.48 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 164.75 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 43.18 m3·mol-1 Chemaxon Polarizability 18.92 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9798 Blood Brain Barrier + 0.8794 Caco-2 permeable - 0.782 P-glycoprotein substrate Non-substrate 0.6931 P-glycoprotein inhibitor I Non-inhibitor 0.9207 P-glycoprotein inhibitor II Non-inhibitor 0.9755 Renal organic cation transporter Non-inhibitor 0.9549 CYP450 2C9 substrate Non-substrate 0.8309 CYP450 2D6 substrate Non-substrate 0.848 CYP450 3A4 substrate Non-substrate 0.6411 CYP450 1A2 substrate Non-inhibitor 0.916 CYP450 2C9 inhibitor Non-inhibitor 0.9082 CYP450 2D6 inhibitor Non-inhibitor 0.9142 CYP450 2C19 inhibitor Non-inhibitor 0.9005 CYP450 3A4 inhibitor Non-inhibitor 0.945 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9867 Ames test Non AMES toxic 0.855 Carcinogenicity Non-carcinogens 0.7714 Biodegradation Ready biodegradable 0.8123 Rat acute toxicity 2.0431 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9785 hERG inhibition (predictor II) Non-inhibitor 0.9001
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002b-9310000000-2c29150dd97d10c82e18 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9210000000-c3280db84808d47a45bd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9100000000-354304f10a9e97131f9d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9100000000-c79d530ce00344ec9d35 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9000000000-5016eefe2c8a9c94660b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-76912d8fab26890d8db5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f53a8156649b945c2aee Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.31163 predictedDeepCCS 1.0 (2019) [M+H]+ 142.66554 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.08755 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlucose-6-phosphate isomerase B
- 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
2. DetailsGlucose-6-phosphate isomerase
- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52