NAV

NAM NAPTHYLAMINOALANINE

Identification

Generic Name
NAM NAPTHYLAMINOALANINE
DrugBank Accession Number
DB08253
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 214.2631
Monoisotopic: 214.11061308
Chemical Formula
C13H14N2O
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
UPol polyproteinNot AvailableFIV
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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Naphthalenes / Aralkylamines / Fatty amides / Primary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid amide / Amine / Aralkylamine / Aromatic homopolycyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Hydrocarbon derivative
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DGFMSNJYBBNHCX-LBPRGKRZSA-N
InChI
InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1
IUPAC Name
(2S)-2-amino-3-(naphthalen-1-yl)propanamide
SMILES
[H][C@](N)(CC1=CC=CC2=C1C=CC=C2)C(N)=O

References

General References
Not Available
PubChem Compound
5288981
PubChem Substance
99444724
ChemSpider
4451039

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 Solubility0.126 mg/mLALOGPS
logP1.31ALOGPS
logP1.26Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.45Chemaxon
pKa (Strongest Basic)7.99Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area69.11 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity63.39 m3·mol-1Chemaxon
Polarizability23.02 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9876
Blood Brain Barrier+0.9725
Caco-2 permeable-0.5548
P-glycoprotein substrateSubstrate0.5382
P-glycoprotein inhibitor INon-inhibitor0.8948
P-glycoprotein inhibitor IINon-inhibitor0.9823
Renal organic cation transporterNon-inhibitor0.8867
CYP450 2C9 substrateNon-substrate0.8669
CYP450 2D6 substrateNon-substrate0.7692
CYP450 3A4 substrateNon-substrate0.7026
CYP450 1A2 substrateInhibitor0.7793
CYP450 2C9 inhibitorNon-inhibitor0.8627
CYP450 2D6 inhibitorInhibitor0.7633
CYP450 2C19 inhibitorInhibitor0.5051
CYP450 3A4 inhibitorInhibitor0.6774
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.707
Ames testNon AMES toxic0.6707
CarcinogenicityNon-carcinogens0.8083
BiodegradationNot ready biodegradable0.9696
Rat acute toxicity2.1796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9898
hERG inhibition (predictor II)Non-inhibitor0.8691
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-MSsplash10-006x-6900000000-5e35c2da589fd08e8c43
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0890000000-5baef913568a6ddbd3cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-1940000000-4bcea11fe36ffddce109
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-0900000000-501429ac4084881428a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9300000000-458918af4c3b9a7fa7a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-b8e44202939eecdd67f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-0900000000-63bdb824085102027a82
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]-146.00835
predicted
DeepCCS 1.0 (2019)
[M+H]+148.40392
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.63509
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Pol polyprotein
Kind
Protein
Organism
FIV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
During replicative cycle of retroviruses, the reverse-transcribed viral DNA is integrated into the host chromosome by the viral integrase enzyme. RNase H activity is associated with the reverse tra...
Gene Name
pol
Uniprot ID
P16088
Uniprot Name
Pol polyprotein
Molecular Weight
127493.025 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. [Article]

Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52