Beta-(2-Naphthyl)-Alanine

Identification

Name
Beta-(2-Naphthyl)-Alanine
Accession Number
DB01766  (EXPT02291)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
J353.121J
Categories
Not Available
UNII
W425Q6KV9R
CAS number
Not Available
Weight
Average: 215.2478
Monoisotopic: 215.094628665
Chemical Formula
C13H13NO2
InChI Key
JPZXHKDZASGCLU-LBPRGKRZSA-N
InChI
InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
IUPAC Name
(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid
SMILES
[H][[email protected]](N)(CC1=CC=C2C=CC=CC2=C1)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine--tRNA ligase, cytoplasmicNot AvailableHuman
UPeptidyl-prolyl cis-trans isomerase NIMA-interacting 1Not AvailableHuman
UProthrombinNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
185915
PubChem Substance
46506480
ChemSpider
161608
HET
NAL
PDB Entries
1skl / 1zh0 / 1zwu / 2itk / 2jt9 / 2k6r / 2q5a / 4thn / 5gds / 5ojt

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.201 mg/mLALOGPS
logP-0.41ALOGPS
logP-0.19ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)2.61ChemAxon
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.57 m3·mol-1ChemAxon
Polarizability23.17 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9904
Blood Brain Barrier+0.7409
Caco-2 permeable+0.7206
P-glycoprotein substrateNon-substrate0.5982
P-glycoprotein inhibitor INon-inhibitor0.9737
P-glycoprotein inhibitor IINon-inhibitor0.9791
Renal organic cation transporterNon-inhibitor0.8986
CYP450 2C9 substrateNon-substrate0.8309
CYP450 2D6 substrateNon-substrate0.8062
CYP450 3A4 substrateNon-substrate0.7628
CYP450 1A2 substrateInhibitor0.5386
CYP450 2C9 inhibitorNon-inhibitor0.9631
CYP450 2D6 inhibitorNon-inhibitor0.8926
CYP450 2C19 inhibitorNon-inhibitor0.9499
CYP450 3A4 inhibitorNon-inhibitor0.9041
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9521
Ames testNon AMES toxic0.8123
CarcinogenicityNon-carcinogens0.8607
BiodegradationNot ready biodegradable0.7331
Rat acute toxicity2.0648 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9786
hERG inhibition (predictor II)Non-inhibitor0.873
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
L-alpha-amino acids / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid / Alpha-amino acid or derivatives / L-alpha-amino acid / Naphthalene / Aralkylamine / Amino acid or derivatives / Amino acid / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Tyrosine-trna ligase activity
Specific Function
Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction: tyrosine is first activated by ATP to form Tyr-AMP and then transferred to the acceptor end of tRNA(Tyr).
Gene Name
YARS
Uniprot ID
P54577
Uniprot Name
Tyrosine--tRNA ligase, cytoplasmic
Molecular Weight
59143.025 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phosphothreonine binding
Specific Function
Peptidyl-prolyl cis/trans isomerase (PPIase) that binds to and isomerizes specific phosphorylated Ser/Thr-Pro (pSer/Thr-Pro) motifs in a subset of proteins, resulting in conformational changes in t...
Gene Name
PIN1
Uniprot ID
Q13526
Uniprot Name
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Molecular Weight
18243.13 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 Da
References
  1. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:48