NAV

3-Amino-Alanine

Identification

Generic Name
3-Amino-Alanine
DrugBank Accession Number
DB03320
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 105.1158
Monoisotopic: 105.066402542
Chemical Formula
C3H9N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEnvelope glycoprotein gp160Not AvailableHIV-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
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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
PubChem Compound
17753953
PubChem Substance
46506291
ChemSpider
5341970
ChEBI
84374
PDBe Ligand
DNP
PDB Entries
1bei / 4ay6 / 5gs4 / 5o0z / 7ag5 / 7any / 7q5g / 7s5h / 7ure

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility177.0 mg/mLALOGPS
logP-2.9ALOGPS
logP-4Chemaxon
logS0.1ALOGPS
pKa (Strongest Acidic)2.1Chemaxon
pKa (Strongest Basic)9.57Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.96 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity34.99 m3·mol-1Chemaxon
Polarizability10.22 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7167
Blood Brain Barrier-0.6171
Caco-2 permeable-0.7202
P-glycoprotein substrateNon-substrate0.6517
P-glycoprotein inhibitor INon-inhibitor0.9853
P-glycoprotein inhibitor IINon-inhibitor0.9806
Renal organic cation transporterNon-inhibitor0.9389
CYP450 2C9 substrateNon-substrate0.871
CYP450 2D6 substrateNon-substrate0.7828
CYP450 3A4 substrateNon-substrate0.8467
CYP450 1A2 substrateNon-inhibitor0.9402
CYP450 2C9 inhibitorNon-inhibitor0.9554
CYP450 2D6 inhibitorNon-inhibitor0.9691
CYP450 2C19 inhibitorNon-inhibitor0.9594
CYP450 3A4 inhibitorNon-inhibitor0.9808
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9963
Ames testAMES toxic0.7227
CarcinogenicityNon-carcinogens0.762
BiodegradationReady biodegradable0.89
Rat acute toxicity1.4611 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9797
hERG inhibition (predictor II)Non-inhibitor0.9627
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0560-9000000000-751599a5c6da9f39e8f5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-112.91084
predicted
DeepCCS 1.0 (2019)
[M+H]+116.556656
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.50968
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Envelope glycoprotein gp160
Kind
Protein
Organism
HIV-1
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific 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 pre...
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