Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- L-Phospholactate
- DrugBank Accession Number
- DB01733
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for L-Phospholactate (DB01733)
- Weight
- Average: 170.0578
Monoisotopic: 169.998024468 - Chemical Formula
- C3H7O6P
- Synonyms
- Not Available
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
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Not Available
- Mechanism of action
Target Actions Organism UPyruvate kinase PKM 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Organic phosphoric acids and derivatives
- Sub Class
- Phosphate esters
- Direct Parent
- Monoalkyl phosphates
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monoalkyl phosphate / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CSZRNWHGZPKNKY-UWTATZPHSA-N
- InChI
- InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
- IUPAC Name
- (2R)-2-(phosphonooxy)propanoic acid
- SMILES
- C[C@@H](OP(O)(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444348
- PubChem Substance
- 46508341
- ChemSpider
- 392304
- BindingDB
- 50362544
- ChEBI
- 45013
- ChEMBL
- CHEMBL1941138
- ZINC
- ZINC000006491507
- PDBe Ligand
- 0V5
- PDB Entries
- 3ujs / 4umb / 5u4h / 5wi5 / 6cn1 / 6nkj
Clinical Trials
- Clinical Trials
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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 -1.6 ALOGPS logP -0.6 Chemaxon logS -0.91 ALOGPS pKa (Strongest Acidic) 1.13 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 29.71 m3·mol-1 Chemaxon Polarizability 12.49 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 - 0.7926 Blood Brain Barrier + 0.9549 Caco-2 permeable - 0.8304 P-glycoprotein substrate Non-substrate 0.7642 P-glycoprotein inhibitor I Non-inhibitor 0.9251 P-glycoprotein inhibitor II Non-inhibitor 0.9383 Renal organic cation transporter Non-inhibitor 0.9585 CYP450 2C9 substrate Non-substrate 0.7662 CYP450 2D6 substrate Non-substrate 0.869 CYP450 3A4 substrate Non-substrate 0.6703 CYP450 1A2 substrate Non-inhibitor 0.94 CYP450 2C9 inhibitor Non-inhibitor 0.9069 CYP450 2D6 inhibitor Non-inhibitor 0.9364 CYP450 2C19 inhibitor Non-inhibitor 0.9121 CYP450 3A4 inhibitor Non-inhibitor 0.9741 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.987 Ames test Non AMES toxic 0.8815 Carcinogenicity Carcinogens 0.5392 Biodegradation Not ready biodegradable 0.5899 Rat acute toxicity 2.2065 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.976 hERG inhibition (predictor II) Non-inhibitor 0.933
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9100000000-1d4945cc00c2d219eb52 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-8900000000-b96859efa00b0f62a399 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9100000000-ffcbca68ee8ae83c86cb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-016r-8900000000-ebbaf8d07d548a8ba4d0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ea07a0e285fd945e21bb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-0993b7546b480d84fa0d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f6780cb963b4a09ebe50 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]- 131.055878 predictedDarkChem Lite v0.1.0 [M-H]- 120.9843 predictedDeepCCS 1.0 (2019) [M+H]+ 124.74794 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.84605 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the final rate-limiting step of glycolysis by mediating the transfer of a phosphoryl group from phosphoenolpyruvate (PEP) to ADP, generating ATP (PubMed:15996096, PubMed:1854723, PubMed:20847263). The ratio between the highly active tetrameric form and nearly inactive dimeric form determines whether glucose carbons are channeled to biosynthetic processes or used for glycolytic ATP production (PubMed:15996096, PubMed:1854723, PubMed:20847263). The transition between the 2 forms contributes to the control of glycolysis and is important for tumor cell proliferation and survival (PubMed:15996096, PubMed:1854723, PubMed:20847263)
- Specific Function
- ATP binding
- Gene Name
- PKM
- Uniprot ID
- P14618
- Uniprot Name
- Pyruvate kinase PKM
- Molecular Weight
- 57936.38 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 16:51