NAV

3-Hydroxypyruvic Acid

Identification

Generic Name
3-Hydroxypyruvic Acid
DrugBank Accession Number
DB02951
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 104.0615
Monoisotopic: 104.010958616
Chemical Formula
C3H4O4
Synonyms
Not Available
External IDs
  • FEMA NO. 3843
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTriosephosphate isomeraseNot AvailablePlasmodium falciparum
UN-acetylneuraminate lyaseNot AvailableShigella flexneri
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
PathwayCategory
Glycine and Serine MetabolismMetabolic
Non-Ketotic HyperglycinemiaDisease
SarcosinemiaDisease
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)Disease
Dimethylglycine Dehydrogenase DeficiencyDisease
Dimethylglycine Dehydrogenase DeficiencyDisease
Hyperglycinemia, Non-KetoticDisease
3-Phosphoglycerate Dehydrogenase DeficiencyDisease
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 beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Beta hydroxy acids and derivatives
Direct Parent
Beta hydroxy acids and derivatives
Alternative Parents
Monosaccharides / Alpha-keto acids and derivatives / Alpha-hydroxy ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Alpha-hydroxy ketone / Alpha-keto acid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Keto acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
2-oxo monocarboxylic acid, 3-hydroxy monocarboxylic acid (CHEBI:30841)
Affected organisms
Not Available

Chemical Identifiers

UNII
934B2KHY0S
CAS number
1113-60-6
InChI Key
HHDDCCUIIUWNGJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
IUPAC Name
3-hydroxy-2-oxopropanoic acid
SMILES
OCC(=O)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0001352
KEGG Compound
C00168
PubChem Compound
964
PubChem Substance
46508098
ChemSpider
939
ChEBI
30841
ZINC
ZINC000001532558
PDBe Ligand
3PY
PDB Entries
1fdy / 1hl2 / 1nfv / 1o5x / 3lcw / 4dqd / 4mfe / 4x2p / 5xsf / 6pk1 …
show 6 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility209.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-0.75Chemaxon
logS0.3ALOGPS
pKa (Strongest Acidic)2.57Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity19.69 m3·mol-1Chemaxon
Polarizability8.17 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7402
Blood Brain Barrier+0.8537
Caco-2 permeable-0.8081
P-glycoprotein substrateNon-substrate0.8044
P-glycoprotein inhibitor INon-inhibitor0.948
P-glycoprotein inhibitor IINon-inhibitor0.9161
Renal organic cation transporterNon-inhibitor0.9302
CYP450 2C9 substrateNon-substrate0.879
CYP450 2D6 substrateNon-substrate0.9037
CYP450 3A4 substrateNon-substrate0.7595
CYP450 1A2 substrateNon-inhibitor0.9411
CYP450 2C9 inhibitorNon-inhibitor0.943
CYP450 2D6 inhibitorNon-inhibitor0.9581
CYP450 2C19 inhibitorNon-inhibitor0.9542
CYP450 3A4 inhibitorNon-inhibitor0.9348
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9803
Ames testNon AMES toxic0.8067
CarcinogenicityNon-carcinogens0.7546
BiodegradationReady biodegradable0.9805
Rat acute toxicity1.5351 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9882
hERG inhibition (predictor II)Non-inhibitor0.9658
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
GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS)GC-MSsplash10-0iki-3910000000-c702dadd4b10b9c2e21c
GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS)GC-MSsplash10-03ei-8930000000-6f1615bef5d93f87b361
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-9000000000-b7c06a28c87e687f07a8
GC-MS Spectrum - EI-BGC-MSsplash10-0gvk-1920000000-c10a7388ab610f99688d
GC-MS Spectrum - EI-BGC-MSsplash10-03dj-1930000000-91df46c8a6c638ffe0f6
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-03ds-2910000000-bc634dfde6ae74b517bf
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0gvt-2900000000-37fc3d3c38147e1d8cd8
GC-MS Spectrum - GC-MSGC-MSsplash10-0iki-3910000000-c702dadd4b10b9c2e21c
GC-MS Spectrum - GC-MSGC-MSsplash10-03ei-8930000000-6f1615bef5d93f87b361
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-03dj-1920000000-408d150435ee3edcc7d1
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0gvt-2900000000-fc662023f269ec21b82e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4u-9000000000-cca4ce0406cf95abe091
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-bd68ca89c52f34479275
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-1613a22d8e986f118066
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-d4470c043bf9f4c257ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-859c1218c4b37d7b8be2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-51c6699b8362208f2c38
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-113.1107546
predicted
DarkChem Lite v0.1.0
[M-H]-113.2138546
predicted
DarkChem Lite v0.1.0
[M-H]-122.81853
predicted
DeepCCS 1.0 (2019)
[M+H]+113.6957546
predicted
DarkChem Lite v0.1.0
[M+H]+115.3248546
predicted
DarkChem Lite v0.1.0
[M+H]+125.61667
predicted
DeepCCS 1.0 (2019)
[M+Na]+112.8895546
predicted
DarkChem Lite v0.1.0
[M+Na]+113.0256546
predicted
DarkChem Lite v0.1.0
[M+Na]+133.74817
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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
Molecular Weight
27934.505 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. [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]
Details2. N-acetylneuraminate lyase
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
N-acetylneuraminate lyase activity
Specific Function
Catalyzes the reversible aldol cleavage of N-acetylneuraminic acid (sialic acid; Neu5Ac) to form pyruvate and N-acetylmannosamine (ManNAc) via a Schiff base intermediate.
Gene Name
nanA
Uniprot ID
P0A6L6
Uniprot Name
N-acetylneuraminate lyase
Molecular Weight
32593.23 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. [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