Alpha-Methylisocitric Acid
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Identification
- Generic Name
- Alpha-Methylisocitric Acid
- DrugBank Accession Number
- DB04072
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 206.1501
Monoisotopic: 206.042652674 - Chemical Formula
- C7H10O7
- Synonyms
- Not Available
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
- Not Available
- 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
- Alpha hydroxy acids and derivatives / Tertiary alcohols / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Hydroxy acid / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- tricarboxylic acid, methylisocitric acid (CHEBI:15607)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HHKPKXCSHMJWCF-WVBDSBKLSA-N
- InChI
- InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1
- IUPAC Name
- (1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid
- SMILES
- C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O
References
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 149.0 mg/mL ALOGPS logP -0.87 ALOGPS logP -1 Chemaxon logS -0.14 ALOGPS pKa (Strongest Acidic) 3.17 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 132.13 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 40.43 m3·mol-1 Chemaxon Polarizability 17.26 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 - 0.6025 Blood Brain Barrier + 0.8257 Caco-2 permeable - 0.8394 P-glycoprotein substrate Substrate 0.5428 P-glycoprotein inhibitor I Non-inhibitor 0.9637 P-glycoprotein inhibitor II Non-inhibitor 0.9745 Renal organic cation transporter Non-inhibitor 0.9585 CYP450 2C9 substrate Non-substrate 0.805 CYP450 2D6 substrate Non-substrate 0.8868 CYP450 3A4 substrate Non-substrate 0.6419 CYP450 1A2 substrate Non-inhibitor 0.9 CYP450 2C9 inhibitor Non-inhibitor 0.9178 CYP450 2D6 inhibitor Non-inhibitor 0.9439 CYP450 2C19 inhibitor Non-inhibitor 0.9339 CYP450 3A4 inhibitor Non-inhibitor 0.9336 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.99 Ames test Non AMES toxic 0.8189 Carcinogenicity Non-carcinogens 0.8162 Biodegradation Not ready biodegradable 0.5682 Rat acute toxicity 1.6605 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9953 hERG inhibition (predictor II) Non-inhibitor 0.956
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-9700000000-5e955ef633a08113ea4b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0910000000-c54ecfc33cce6264da35 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00r5-9500000000-1df6d58f30bab25a3e42 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-345c4c0a684ae0b79064 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-9000000000-e586b787e8104d27db7e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-60970cd5630557e6eaa1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01bc-6900000000-aa188191afbabce04585 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]- 137.67764 predictedDeepCCS 1.0 (2019) [M+H]+ 140.07323 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.98575 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