Tartronate
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Tartronate
- DrugBank Accession Number
- DB03680
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 118.045
Monoisotopic: 117.990223174 - Chemical Formula
- C3H2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNAD-dependent malic enzyme, mitochondrial Not Available Humans UNADP-dependent malic enzyme, mitochondrial 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 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
- Monosaccharides / Dicarboxylic acids and derivatives / 1,3-dicarbonyl compounds / Secondary alcohols / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
- Substituents
- 1,3-dicarbonyl compound / Alcohol / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Monosaccharide / Organic anion
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- dicarboxylic acid dianion (CHEBI:17649) / a small molecule (HYDROXYMALONATE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ROBFUDYVXSDBQM-UHFFFAOYSA-L
- InChI
- InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2
- IUPAC Name
- 2-hydroxypropanedioate
- SMILES
- OC(C([O-])=O)C([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1efl / 1gz4 / 1o0s / 4m6u / 5iqj / 5tu0 / 7bsj
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 542.0 mg/mL ALOGPS logP -0.92 ALOGPS logP -1 Chemaxon logS 0.55 ALOGPS pKa (Strongest Acidic) 2.16 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 100.49 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 42 m3·mol-1 Chemaxon Polarizability 8.16 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 - 0.5959 Blood Brain Barrier + 0.9622 Caco-2 permeable - 0.7357 P-glycoprotein substrate Non-substrate 0.855 P-glycoprotein inhibitor I Non-inhibitor 0.977 P-glycoprotein inhibitor II Non-inhibitor 0.9386 Renal organic cation transporter Non-inhibitor 0.952 CYP450 2C9 substrate Non-substrate 0.8611 CYP450 2D6 substrate Non-substrate 0.9225 CYP450 3A4 substrate Non-substrate 0.7867 CYP450 1A2 substrate Non-inhibitor 0.9414 CYP450 2C9 inhibitor Non-inhibitor 0.9627 CYP450 2D6 inhibitor Non-inhibitor 0.9477 CYP450 2C19 inhibitor Non-inhibitor 0.9684 CYP450 3A4 inhibitor Non-inhibitor 0.9671 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9929 Ames test Non AMES toxic 0.8594 Carcinogenicity Non-carcinogens 0.57 Biodegradation Ready biodegradable 0.9899 Rat acute toxicity 1.9590 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9883 hERG inhibition (predictor II) Non-inhibitor 0.9883
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 119.78453 predictedDeepCCS 1.0 (2019) [M+H]+ 122.94606 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.45518 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- NAD-dependent mitochondrial malic enzyme that catalyzes the oxidative decarboxylation of malate to pyruvate
- Specific Function
- electron transfer activity
- Gene Name
- ME2
- Uniprot ID
- P23368
- Uniprot Name
- NAD-dependent malic enzyme, mitochondrial
- Molecular Weight
- 65442.945 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the oxidative decarboxylation of (S)-malate to pyruvate using NADP(+) as a cofactor (PubMed:7818469). Can also reverse the decarboxylation reaction, but only with significantly lower efficiency (PubMed:7818469)
- Specific Function
- malate dehydrogenase (decarboxylating) (NADP+) activity
- Gene Name
- ME3
- Uniprot ID
- Q16798
- Uniprot Name
- NADP-dependent malic enzyme, mitochondrial
- Molecular Weight
- 67067.875 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