Identification
- Generic Name
- Alpha-Aminobutyric Acid
- DrugBank Accession Number
- DB04454
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for Alpha-Aminobutyric Acid (DB04454)
- Weight
-
Average: 103.1198
单一同位素的:103.063328537 - Chemical Formula
- C4H9NO2
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
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with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UGlycine amidinotransferase, mitochondrial Not Available Humans UGag-Pol polyprotein Not Available HIV-1 UPro-epidermal growth factor Not Available Humans ULantibiotic mersacidin Not Available Bacillus sp. (strain HIL-Y85/54728) - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- D-alpha-amino acids
- Alternative Parents
- Fatty acids and conjugates/Amino acids/Monocarboxylic acids and derivatives/Carboxylic acids/Organopnictogen compounds/Organic oxides/Monoalkylamines/Hydrocarbon derivatives/Carbonyl compounds
- Substituents
- Aliphatic acyclic compound/Amine/Amino acid/Carbonyl group/Carboxylic acid/D-alpha-amino acid/Fatty acid/Hydrocarbon derivative/Monocarboxylic acid or derivatives/Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- D-alpha-amino acid, alpha-aminobutyric acid (CHEBI:28797)/Amino fatty acids (C02261)/Amino fatty acids (LMFA01100043)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QWCKQJZIFLGMSD-GSVOUGTGSA-N
- InChI
-
InChI = 1 s / C4H9NO2 / c1-2 -3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
- IUPAC Name
-
(2R)-2-aminobutanoic acid
- SMILES
-
CC[C@@H](N)C(O)=O
References
- 一般引用
- Not Available
- External Links
-
- Human Metabolome Database
- HMDB0000650
- KEGG Compound
- C02261
- PubChem Compound
- 439691
- PubChem Substance
- 46505337
- ChemSpider
- 388757
- ChEBI
- 28797
- ChEMBL
- CHEMBL553426
- ZINC
- ZINC000000901329
- PDBe Ligand
- DBB
- PDB Entries
- 1aj1/1mqx/1mqy/1mqz/1qow/1sm1/1w9n/1wco/1yit/1yjw… show 42 more
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 358.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -2.3 Chemaxon logS 0.54 ALOGPS pKa (Strongest Acidic) 2.62 Chemaxon pKa (Strongest Basic) 9.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 25.02 m3·mol-1 Chemaxon Polarizability 10.38 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规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9851 Blood Brain Barrier + 0.5775 Caco-2 permeable - 0.7995 P-glycoprotein substrate Non-substrate 0.696 P-glycoprotein inhibitor I Non-inhibitor 0.9826 P-glycoprotein inhibitor II Non-inhibitor 0.9928 Renal organic cation transporter Non-inhibitor 0.9617 CYP450 2C9 substrate Non-substrate 0.8399 CYP450 2D6 substrate Non-substrate 0.8145 CYP450 3A4 substrate Non-substrate 0.8157 CYP450 1A2 substrate Non-inhibitor 0.9349 CYP450 2C9 inhibitor Non-inhibitor 0.9545 CYP450 2D6 inhibitor Non-inhibitor 0.9634 CYP450 2C19 inhibitor Non-inhibitor 0.9716 CYP450 3A4 inhibitor Non-inhibitor 0.9349 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9906 Ames test Non AMES toxic 0.8356 Carcinogenicity Non-carcinogens 0.6714 Biodegradation Ready biodegradable 0.8156 Rat acute toxicity 1.3782 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9871 hERG inhibition (predictor II) Non-inhibitor 0.9778
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Glycine amidinotransferase activity
- Specific Function
- Catalyzes the biosynthesis of guanidinoacetate, the immediate precursor of creatine. Creatine plays a vital role in energy metabolism in muscle tissues. May play a role in embryonic and central ner...
- Gene Name
- GATM
- Uniprot ID
- P50440
- Uniprot Name
- Glycine amidinotransferase, mitochondrial
- 分子量
- 48455.01 Da
References
- Kind
- Protein
- Organism
- HIV-1
- Pharmacological action
-
Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03369
- Uniprot Name
- Gag-Pol polyprotein
- 分子量
- 162014.15 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- 跨膜受体蛋白酪氨酸激酶的行为ivator activity
- Specific Function
- EGF stimulates the growth of various epidermal and epithelial tissues in vivo and in vitro and of some fibroblasts in cell culture. Magnesiotropic hormone that stimulates magnesium reabsorption in ...
- Gene Name
- EGF
- Uniprot ID
- P01133
- Uniprot Name
- Pro-epidermal growth factor
- 分子量
- 133993.12 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]
- Kind
- Protein
- Organism
- Bacillus sp. (strain HIL-Y85/54728)
- Pharmacological action
-
Unknown
- General Function
- Not Available
- Specific Function
- Kills a number of Gram-positive bacteria. Acts at the level of cell wall biosynthesis by interfering with bacterial peptidoglycan biosynthesis. Specifically inhibits the conversion of the lipid II ...
- Gene Name
- mrsA
- Uniprot ID
- P43683
- Uniprot Name
- Lantibiotic mersacidin
- 分子量
- 7228.065 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52