3-Amino-Alanine
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 3-Amino-Alanine
- DrugBank Accession Number
- DB03320
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 105.1158
Monoisotopic: 105.066402542 - Chemical Formula
- C3H9N2O2
- Synonyms
- Not Available
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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEnvelope glycoprotein gp160 Not Available HIV-1 - 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 l-alpha-amino acids. These are 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
- L-alpha-amino acids
- Alternative Parents
- Carboxylic acid salts / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic salts / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds show 1 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic cation show 9 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- alpha-amino-acid cation (CHEBI:84374)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PECYZEOJVXMISF-REOHCLBHSA-O
- InChI
- InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1
- IUPAC Name
- (2S)-2-amino-2-carboxyethan-1-aminium
- SMILES
- N[C@@H](C[NH3+])C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1bei / 4ay6 / 5gs4 / 5o0z / 7ag5 / 7any / 7q5g / 7s5h / 7ure
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 177.0 mg/mL ALOGPS logP -2.9 ALOGPS logP -4 Chemaxon logS 0.1 ALOGPS pKa (Strongest Acidic) 2.1 Chemaxon pKa (Strongest Basic) 9.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.96 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 34.99 m3·mol-1 Chemaxon Polarizability 10.22 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 - 0.7167 Blood Brain Barrier - 0.6171 Caco-2 permeable - 0.7202 P-glycoprotein substrate Non-substrate 0.6517 P-glycoprotein inhibitor I Non-inhibitor 0.9853 P-glycoprotein inhibitor II Non-inhibitor 0.9806 Renal organic cation transporter Non-inhibitor 0.9389 CYP450 2C9 substrate Non-substrate 0.871 CYP450 2D6 substrate Non-substrate 0.7828 CYP450 3A4 substrate Non-substrate 0.8467 CYP450 1A2 substrate Non-inhibitor 0.9402 CYP450 2C9 inhibitor Non-inhibitor 0.9554 CYP450 2D6 inhibitor Non-inhibitor 0.9691 CYP450 2C19 inhibitor Non-inhibitor 0.9594 CYP450 3A4 inhibitor Non-inhibitor 0.9808 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9963 Ames test AMES toxic 0.7227 Carcinogenicity Non-carcinogens 0.762 Biodegradation Ready biodegradable 0.89 Rat acute toxicity 1.4611 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9797 hERG inhibition (predictor II) Non-inhibitor 0.9627
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0560-9000000000-751599a5c6da9f39e8f5 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]- 112.91084 predictedDeepCCS 1.0 (2019) [M+H]+ 116.556656 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.50968 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsEnvelope glycoprotein gp160
- Kind
- Protein
- Organism
- HIV-1
- Pharmacological action
- Unknown
- General Function
- Envelope glycoprotein gp160 Oligomerizes in the host endoplasmic reticulum into predominantly trimers. In a second time, gp160 transits in the host Golgi, where glycosylation is completed. The precursor is then proteolytically cleaved in the trans-Golgi and thereby activated by cellular furin or furin-like proteases to produce gp120 and gp41.
- Specific Function
- structural molecule activity
- Gene Name
- env
- Uniprot ID
- P12488
- Uniprot Name
- Envelope glycoprotein gp160
- Molecular Weight
- 97202.505 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52