Tricarballylic acid
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Identification
- Generic Name
- Tricarballylic acid
- DrugBank Accession Number
- DB04562
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 176.1241
Monoisotopic: 176.032087988 - Chemical Formula
- C6H8O6
- Synonyms
- 1,2,3-propanetricarboxylic acid
- 3-carboxyglutaric acid
- 3-carboxypentanedioic acid
- Carballylic acid
- Carboxymethylsuccinic acid
- β-carboxyglutaric acid
- External IDs
- NSC-2347
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAconitate hydratase, 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Tricarboxylic acids and derivatives
- Direct Parent
- Tricarboxylic acids and derivatives
- Alternative Parents
- Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Tricarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- tricarboxylic acid (CHEBI:45969)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RA5QH2J020
- CAS number
- 99-14-9
- InChI Key
- KQTIIICEAUMSDG-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
- IUPAC Name
- propane-1,2,3-tricarboxylic acid
- SMILES
- OC(=O)CC(CC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0031193
- PubChem Compound
- 14925
- PubChem Substance
- 46507955
- ChemSpider
- 14220
- BindingDB
- 50119563
- ChEBI
- 45969
- ChEMBL
- CHEMBL1236394
- ZINC
- ZINC000000334493
- PDBe Ligand
- TRC
- Wikipedia
- Propane-1,2,3-tricarboxylic_acid
- PDB Entries
- 2pw0 / 5acn / 6acn
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 37.8 mg/mL ALOGPS logP -0.56 ALOGPS logP -0.73 Chemaxon logS -0.67 ALOGPS pKa (Strongest Acidic) 3.59 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.9 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 34.38 m3·mol-1 Chemaxon Polarizability 14.79 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 + 0.6284 Blood Brain Barrier + 0.8827 Caco-2 permeable - 0.7432 P-glycoprotein substrate Non-substrate 0.7505 P-glycoprotein inhibitor I Non-inhibitor 0.9849 P-glycoprotein inhibitor II Non-inhibitor 0.9789 Renal organic cation transporter Non-inhibitor 0.9573 CYP450 2C9 substrate Non-substrate 0.8366 CYP450 2D6 substrate Non-substrate 0.9159 CYP450 3A4 substrate Non-substrate 0.7802 CYP450 1A2 substrate Non-inhibitor 0.9617 CYP450 2C9 inhibitor Non-inhibitor 0.9807 CYP450 2D6 inhibitor Non-inhibitor 0.9696 CYP450 2C19 inhibitor Non-inhibitor 0.985 CYP450 3A4 inhibitor Non-inhibitor 0.9687 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9942 Ames test Non AMES toxic 0.8641 Carcinogenicity Non-carcinogens 0.7354 Biodegradation Ready biodegradable 0.8333 Rat acute toxicity 2.0944 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9837 hERG inhibition (predictor II) Non-inhibitor 0.9813
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.0203793 predictedDarkChem Lite v0.1.0 [M-H]- 135.9214793 predictedDarkChem Lite v0.1.0 [M-H]- 135.9264793 predictedDarkChem Lite v0.1.0 [M-H]- 128.45827 predictedDeepCCS 1.0 (2019) [M+H]+ 132.28815 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.3875 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAconitate hydratase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Catalyzes the isomerization of citrate to isocitrate via cis-aconitate.
- Gene Name
- ACO2
- Uniprot ID
- Q99798
- Uniprot Name
- Aconitate hydratase, mitochondrial
- Molecular Weight
- 85424.745 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