Malate Like Intermediate
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Identification
- Generic Name
- Malate Like Intermediate
- DrugBank Accession Number
- DB03343
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 132.0716
Monoisotopic: 132.005873238 - Chemical Formula
- C4H4O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFumarate reductase flavoprotein subunit Not Available Shewanella frigidimarina - 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 hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Hydroxy fatty acids
- Alternative Parents
- Unsaturated fatty acids / Secondary alcohols / Ketene acetals / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
- Substituents
- Alcohol / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxy fatty acid / Ketene acetal or derivatives / Monocarboxylic acid or derivatives / Organic anion
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QFBHYOKSQPPXHZ-UWTATZPHSA-L
- InChI
- InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/p-2/t2-/m1/s1
- IUPAC Name
- (2R,3Z)-2,4-dihydroxy-4-oxidobut-3-enoate
- SMILES
- O[C@H](\C=C(/O)[O-])C([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1p2h / 1q9i / 1qjd / 1yq3 / 2h88 / 2wdq / 2wdr / 2wdv / 2we0 / 2wp9 … show 3 more
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 691.0 mg/mL ALOGPS logP -1 ALOGPS logP -0.41 Chemaxon logS 0.61 ALOGPS pKa (Strongest Acidic) 1.26 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.65 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 57.9 m3·mol-1 Chemaxon Polarizability 10.01 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 - 0.6441 Blood Brain Barrier + 0.758 Caco-2 permeable - 0.6787 P-glycoprotein substrate Non-substrate 0.7697 P-glycoprotein inhibitor I Non-inhibitor 0.9756 P-glycoprotein inhibitor II Non-inhibitor 0.9727 Renal organic cation transporter Non-inhibitor 0.9527 CYP450 2C9 substrate Non-substrate 0.8584 CYP450 2D6 substrate Non-substrate 0.9111 CYP450 3A4 substrate Non-substrate 0.7223 CYP450 1A2 substrate Non-inhibitor 0.7977 CYP450 2C9 inhibitor Non-inhibitor 0.8586 CYP450 2D6 inhibitor Non-inhibitor 0.9481 CYP450 2C19 inhibitor Non-inhibitor 0.9142 CYP450 3A4 inhibitor Non-inhibitor 0.8434 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8902 Ames test Non AMES toxic 0.8676 Carcinogenicity Non-carcinogens 0.6295 Biodegradation Ready biodegradable 0.9705 Rat acute toxicity 1.6917 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9853 hERG inhibition (predictor II) Non-inhibitor 0.9785
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]- 120.19476 predictedDeepCCS 1.0 (2019) [M+H]+ 123.688644 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.4499 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFumarate reductase flavoprotein subunit
- Kind
- Protein
- Organism
- Shewanella frigidimarina
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Catalyzes fumarate reduction using artificial electron donors such as methyl viologen. The physiological reductant is unknown, but evidence indicates that flavocytochrome c participates in electron...
- Gene Name
- fccA
- Uniprot ID
- P0C278
- Uniprot Name
- Fumarate reductase flavoprotein subunit
- Molecular Weight
- 60620.95 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52