NAV

Phenylalanylamide

Identification

Generic Name
Phenylalanylamide
DrugBank Accession Number
DB04029
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 164.2044
Monoisotopic: 164.094963016
Chemical Formula
C9H12N2O
Synonyms
  • (S)-2-amino-3-phenylpropanamide
  • L-phenylalanine amide
  • Phenylalaninamide
  • Phenylalanine amide
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot Available
UGenome polyproteinNot AvailableHHAV
UD-Amino acid amidaseNot AvailableOchrobactrum anthropi
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Phenylalanine and derivatives
Alternative Parents
Alpha amino acid amides / Amphetamines and derivatives / Aralkylamines / Fatty amides / Primary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid amide / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
amino acid amide, phenylalanine derivative (CHEBI:21371)
Affected organisms
Not Available

Chemical Identifiers

UNII
PV9T9B2S11
CAS number
5241-58-7
InChI Key
OBSIQMZKFXFYLV-QMMMGPOBSA-N
InChI
InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1
IUPAC Name
(2S)-2-amino-3-phenylpropanamide
SMILES
N[C@@H](CC1=CC=CC=C1)C(N)=O

References

General References
Not Available
PubChem Compound
445694
PubChem Substance
46507043
ChemSpider
393253
BindingDB
50308386
ChEBI
21371
ChEMBL
CHEMBL350320
ZINC
ZINC000016051972
PDBe Ligand
NFA
PDB Entries
1xae / 2a4o / 2btj / 2efx / 2gw4 / 2ogr / 2vvj / 3lf3 / 3u0k / 4hqc …
show 11 more

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 Solubility2.77 mg/mLALOGPS
logP-0.1ALOGPS
logP0.27Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)16.34Chemaxon
pKa (Strongest Basic)8.02Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area69.11 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity46.94 m3·mol-1Chemaxon
Polarizability17.56 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9659
Blood Brain Barrier+0.9619
Caco-2 permeable-0.5793
P-glycoprotein substrateNon-substrate0.5969
P-glycoprotein inhibitor INon-inhibitor0.9677
P-glycoprotein inhibitor IINon-inhibitor0.9963
Renal organic cation transporterNon-inhibitor0.9145
CYP450 2C9 substrateNon-substrate0.8834
CYP450 2D6 substrateNon-substrate0.8077
CYP450 3A4 substrateNon-substrate0.7949
CYP450 1A2 substrateNon-inhibitor0.6512
CYP450 2C9 inhibitorNon-inhibitor0.9436
CYP450 2D6 inhibitorNon-inhibitor0.8169
CYP450 2C19 inhibitorNon-inhibitor0.8895
CYP450 3A4 inhibitorNon-inhibitor0.6229
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7941
Ames testNon AMES toxic0.8469
CarcinogenicityNon-carcinogens0.8006
BiodegradationNot ready biodegradable0.838
Rat acute toxicity2.2689 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9907
hERG inhibition (predictor II)Non-inhibitor0.9732
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-9500000000-2722963cee853c55d8ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fs-1900000000-a763e9410435ca7f1d9d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gi3-3900000000-54d6c3a8b6c4c9755a0d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5204acae96e33a52d73c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-5c133e627385716136db
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-3340f229596c80395ea1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-9500000000-b21b02f07df4e16e3e18
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]-135.55605
predicted
DeepCCS 1.0 (2019)
[M+H]+137.92776
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.8278
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Genome polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Capsid proteins VP1, VP2, and VP3 form a closed capsid enclosing the viral positive strand RNA genome. All these proteins contain a beta-sheet structure called beta-barrel jelly roll. Together they...
Gene Name
Not Available
Uniprot ID
P08617
Uniprot Name
Genome polyprotein
Molecular Weight
251506.45 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]
Details2. Genome polyprotein
Kind
Protein
Organism
HHAV
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Capsid proteins VP1, VP2, and VP3 form a closed capsid enclosing the viral positive strand RNA genome. All these proteins contain a beta-sheet structure called beta-barrel jelly roll. Together they...
Gene Name
Not Available
Uniprot ID
P13901
Uniprot Name
Genome polyprotein
Molecular Weight
251425.38 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]
Details3. D-Amino acid amidase
Kind
Protein
Organism
Ochrobactrum anthropi
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
daaA
Uniprot ID
Q9LCC8
Uniprot Name
D-Amino acid amidase
Molecular Weight
40081.98 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52