NAV

Alpha-Amino-2-Indanacetic Acid

Identification

Generic Name
Alpha-Amino-2-Indanacetic Acid
DrugBank Accession Number
DB04061
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 191.2264
Monoisotopic: 191.094628665
Chemical Formula
C11H13NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 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
Indanes / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Amine / Amino acid / Aralkylamine / Aromatic homopolycyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Hydrocarbon derivative / Indane
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GUDHMDVRURNAHL-SNVBAGLBSA-N
InChI
InChI=1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m1/s1
IUPAC Name
(2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid
SMILES
[H][C@@](N)(C1CC2=CC=CC=C2C1)C(O)=O

References

General References
Not Available
PubChem Compound
12192007
PubChem Substance
46508579
ChemSpider
16744052
BindingDB
50220455
ChEMBL
CHEMBL434785
ZINC
ZINC000006117201
PDBe Ligand
IGL
PDB Entries
1bdk

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 Solubility1.9 mg/mLALOGPS
logP-1.3ALOGPS
logP-0.77Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)2.4Chemaxon
pKa (Strongest Basic)9.56Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity52.83 m3·mol-1Chemaxon
Polarizability20.52 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9866
Blood Brain Barrier+0.8459
Caco-2 permeable-0.543
P-glycoprotein substrateNon-substrate0.6891
P-glycoprotein inhibitor INon-inhibitor0.9939
P-glycoprotein inhibitor IINon-inhibitor0.9958
Renal organic cation transporterNon-inhibitor0.9362
CYP450 2C9 substrateNon-substrate0.8418
CYP450 2D6 substrateNon-substrate0.8578
CYP450 3A4 substrateNon-substrate0.7873
CYP450 1A2 substrateNon-inhibitor0.5985
CYP450 2C9 inhibitorNon-inhibitor0.9421
CYP450 2D6 inhibitorNon-inhibitor0.9398
CYP450 2C19 inhibitorNon-inhibitor0.9157
CYP450 3A4 inhibitorNon-inhibitor0.9567
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9792
Ames testNon AMES toxic0.8652
CarcinogenicityNon-carcinogens0.9067
BiodegradationNot ready biodegradable0.575
Rat acute toxicity2.1661 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9899
hERG inhibition (predictor II)Non-inhibitor0.9221
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-MSsplash10-0uxr-5900000000-3c3a2113badf859ba005
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004m-0900000000-2ea497785f21a17f985f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014m-0900000000-b9b4a366cdbc5690f932
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-f0979925c81bbae4d3ad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00vj-3900000000-a66334922df1898daec5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-5900000000-16533aff9b5e4c59aa6e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mo-9200000000-5fcec1b1b27e2320811b
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]-138.60558
predicted
DeepCCS 1.0 (2019)
[M+H]+141.00114
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.049
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52