Identification
- Generic Name
- N-Acetylalanine
- DrugBank Accession Number
- DB02518
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Acetylalanine (DB02518)
- Weight
- Average: 131.1299
Monoisotopic: 131.058243159 - Chemical Formula
- C5H9NO3
- Synonyms
- (S)-2-(acetylamino)propanoic acid
- 2-acetamidopropionic acid
- Ac-Ala-OH
- Acetylalanine
- L-N-Acetylalanine
- N-acetyl-L-alanine
- N-acetyl-L-α-alanine
- N-Acetyl-S-alanine
- s-(-)-n-acetylalanine
- External IDs
- NSC-186892
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith 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 on contraindications & 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 UAldose reductase 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.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 n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-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
- N-acyl-L-alpha-amino acids
- Alternative Parents
- Alanine and derivatives / Acetamides / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Acetamide / Alanine or derivatives / Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-l-alpha-amino acid / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- L-alanine derivative, N-acetyl-L-amino acid (CHEBI:40992)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 26C4VY6Z0M
- CAS number
- 97-69-8
- InChI Key
- KTHDTJVBEPMMGL-VKHMYHEASA-N
- InChI
- InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
- IUPAC Name
- (2S)-2-acetamidopropanoic acid
- SMILES
- C[C@H](NC(C)=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000766
- PubChem Compound
- 88064
- PubChem Substance
- 46504953
- ChemSpider
- 79449
- ChEBI
- 40992
- ZINC
- ZINC000000114134
- PDBe Ligand
- AYA
- PDB Entries
- 1ah3 / 1ah4 / 1d0w / 1eko / 1j4t / 1j4u / 1ouw / 1vbo / 1vbp / 2v4i … show 98 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 43.6 mg/mL ALOGPS logP -0.53 ALOGPS logP -0.76 Chemaxon logS -0.48 ALOGPS pKa (Strongest Acidic) 3.89 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 29.94 m3·mol-1 Chemaxon Polarizability 12.5 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 + 0.845 Blood Brain Barrier + 0.9291 Caco-2 permeable - 0.7673 P-glycoprotein substrate Non-substrate 0.8253 P-glycoprotein inhibitor I Non-inhibitor 0.9771 P-glycoprotein inhibitor II Non-inhibitor 0.9916 Renal organic cation transporter Non-inhibitor 0.9805 CYP450 2C9 substrate Non-substrate 0.8005 CYP450 2D6 substrate Non-substrate 0.8605 CYP450 3A4 substrate Non-substrate 0.7167 CYP450 1A2 substrate Non-inhibitor 0.9573 CYP450 2C9 inhibitor Non-inhibitor 0.9681 CYP450 2D6 inhibitor Non-inhibitor 0.9656 CYP450 2C19 inhibitor Non-inhibitor 0.9819 CYP450 3A4 inhibitor Non-inhibitor 0.9827 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9946 Ames test Non AMES toxic 0.9187 Carcinogenicity Non-carcinogens 0.6984 Biodegradation Ready biodegradable 0.7969 Rat acute toxicity 1.3238 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.997 hERG inhibition (predictor II) Non-inhibitor 0.9882
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glyceraldehyde oxidoreductase activity
- Specific Function
- Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
- Gene Name
- AKR1B1
- Uniprot ID
- P15121
- Uniprot Name
- Aldose reductase
- Molecular Weight
- 35853.125 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 July 02, 2020 13:18