Identification
- Generic Name
- 3-phospho-D-glyceric acid
- DrugBank Accession Number
- DB04510
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-phospho-D-glyceric acid (DB04510)
- Weight
- Average: 186.0572
Monoisotopic: 185.99293909 - Chemical Formula
- C3H7O7P
- Synonyms
- 3-Phospho-(R)-glycerate
- 3-phospho-D-glycerate
- 3-Phosphoglycerate
- D-glycerate 3-phosphate
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTriosephosphate isomerase Not Available Plasmodium falciparum U2,3-bisphosphoglycerate-independent phosphoglycerate mutase Not Available Geobacillus stearothermophilus UPhosphoglycerate mutase 2 Not Available Humans UTriosephosphate isomerase Not Available Humans UPhosphoglycerate kinase 1 Not Available Humans UBifunctional PGK/TIM Not Available Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Sugar acids and derivatives
- Alternative Parents
- Monoalkyl phosphates / Monosaccharides / Alpha hydroxy acids and derivatives / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Glyceric_acid / Hydrocarbon derivative / Hydroxy acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 3-phosphoglyceric acid (CHEBI:17794)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 820-11-1
- InChI Key
- OSJPPGNTCRNQQC-UWTATZPHSA-N
- InChI
- InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
- IUPAC Name
- (2R)-2-hydroxy-3-(phosphonooxy)propanoic acid
- SMILES
- O[C@H](COP(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0060180
- KEGG Compound
- C00197
- PubChem Compound
- 439183
- PubChem Substance
- 46506415
- ChemSpider
- 388326
- BindingDB
- 50216218
- ChEBI
- 17794
- ChEMBL
- CHEMBL1160563
- ZINC
- ZINC000003869934
- PDBe Ligand
- 3PG
- Wikipedia
- 3-Phosphoglyceric_acid
- PDB Entries
- 13pk / 1aa1 / 1ejj / 1hdi / 1iih / 1kf0 / 1m7o / 1qhf / 1qpg / 1rus … show 68 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 21.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -1.6 Chemaxon logS -0.95 ALOGPS pKa (Strongest Acidic) 1.3 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.29 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 31.26 m3·mol-1 Chemaxon Polarizability 13.54 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9236 Blood Brain Barrier + 0.9235 Caco-2 permeable - 0.7844 P-glycoprotein substrate Non-substrate 0.735 P-glycoprotein inhibitor I Non-inhibitor 0.8927 P-glycoprotein inhibitor II Non-inhibitor 0.9754 Renal organic cation transporter Non-inhibitor 0.9571 CYP450 2C9 substrate Non-substrate 0.8692 CYP450 2D6 substrate Non-substrate 0.8554 CYP450 3A4 substrate Non-substrate 0.6708 CYP450 1A2 substrate Non-inhibitor 0.9309 CYP450 2C9 inhibitor Non-inhibitor 0.9247 CYP450 2D6 inhibitor Non-inhibitor 0.9287 CYP450 2C19 inhibitor Non-inhibitor 0.9131 CYP450 3A4 inhibitor Non-inhibitor 0.9524 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9904 Ames test Non AMES toxic 0.8647 Carcinogenicity Non-carcinogens 0.705 Biodegradation Ready biodegradable 0.7945 Rat acute toxicity 2.0807 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.976 hERG inhibition (predictor II) Non-inhibitor 0.922
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.1340094 predictedDarkChem Lite v0.1.0 [M-H]- 134.4079094 predictedDarkChem Lite v0.1.0 [M-H]- 122.09915 predictedDeepCCS 1.0 (2019) [M+H]+ 135.9995094 predictedDarkChem Lite v0.1.0 [M+H]+ 133.8361094 predictedDarkChem Lite v0.1.0 [M+H]+ 125.910995 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.3339094 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.1736094 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.14839 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Plasmodium falciparum
- Pharmacological action
- Unknown
- General Function
- Triose-phosphate isomerase activity
- Specific Function
- Not Available
- Gene Name
- TPI
- Uniprot ID
- Q07412
- Uniprot Name
- Triosephosphate isomerase
- Molecular Weight
- 27934.505 Da
References
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Manganese ion binding
- Specific Function
- Essential for rapid growth and for sporulation. Catalyzes the interconversion of 2-phosphoglycerate (2-PGA) and 3-phosphoglycerate (3-PGA).
- Gene Name
- gpmI
- Uniprot ID
- Q9X519
- Uniprot Name
- 2,3-bisphosphoglycerate-independent phosphoglycerate mutase
- Molecular Weight
- 57002.48 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphoglycerate mutase activity
- Specific Function
- Interconversion of 3- and 2-phosphoglycerate with 2,3-bisphosphoglycerate as the primer of the reaction. Can also catalyze the reaction of EC 5.4.2.4 (synthase) and EC 3.1.3.13 (phosphatase), but w...
- Gene Name
- PGAM2
- Uniprot ID
- P15259
- Uniprot Name
- Phosphoglycerate mutase 2
- Molecular Weight
- 28765.96 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Not Available
- Gene Name
- TPI1
- Uniprot ID
- P60174
- Uniprot Name
- Triosephosphate isomerase
- Molecular Weight
- 30790.785 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphoglycerate kinase activity
- Specific Function
- In addition to its role as a glycolytic enzyme, it seems that PGK-1 acts as a polymerase alpha cofactor protein (primer recognition protein).
- Gene Name
- PGK1
- Uniprot ID
- P00558
- Uniprot Name
- Phosphoglycerate kinase 1
- Molecular Weight
- 44614.36 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]
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Triose-phosphate isomerase activity
- Specific Function
- Not Available
- Gene Name
- pgk/tpi
- Uniprot ID
- P36204
- Uniprot Name
- Bifunctional PGK/TIM
- Molecular Weight
- 71584.555 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52