NAV

3-phospho-D-glyceric acid

Identification

Generic Name
3-phospho-D-glyceric acid
DrugBank Accession Number
DB04510
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
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

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 byClassyfire
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/二级醇/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
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

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-2900000000-97a3da464b710b2684a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kv-8900000000-f897e638356fb29020cb
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-655876160dc523273c42
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-5900000000-b5d234c9dd7df3920489
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-6b06c4977ed320e922a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-69afa1a98654e3a171ea
LC-MS/MS Spectrum - LC-ESI-ITFT , negative LC-MS/MS splash10-00kb-9500000000-3a504199c8820dbd44a1
1H NMR Spectrum 1D NMR Not Applicable
13C NMR Spectrum 1D NMR Not Applicable

Targets

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Details 1.Triosephosphate isomerase
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
分子量
27934.505 Da
References
  1. Overington JP, Al-Lazikani B,霍普金斯艾尔:有多少drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
Details 2.2,3-bisphosphoglycerate-independent phosphoglycerate mutase
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
分子量
57002.48哒
References
  1. Overington JP, Al-Lazikani B,霍普金斯艾尔:有多少drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
Details 3.Phosphoglycerate mutase 2
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
分子量
28765.96 Da
References
  1. Overington JP, Al-Lazikani B,霍普金斯艾尔:有多少drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]
Details 4.Triosephosphate isomerase
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
分子量
30790.785 Da
References
  1. Overington JP, Al-Lazikani B,霍普金斯艾尔:有多少drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]
Details 5.Phosphoglycerate kinase 1
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
分子量
44614.36 Da
References
  1. Overington JP, Al-Lazikani B,霍普金斯艾尔:有多少drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]
Details 6.Bifunctional PGK/TIM
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
分子量
71584.555 Da
References
  1. Overington JP, Al-Lazikani B,霍普金斯艾尔:有多少drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52