Phenylalanylamide
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Identification
- Generic Name
- Phenylalanylamide
- DrugBank Accession Number
- DB04029
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 164.2044
Monoisotopic: 164.094963016 - Chemical Formula
- C9H12N2O
- Synonyms
- (S)-2-amino-3-phenylpropanamide
- L-phenylalanine amide
- Phenylalaninamide
- Phenylalanine amide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available UGenome polyprotein Not Available HHAV UD-Amino acid amidase Not Available Ochrobactrum 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 2.77 mg/mL ALOGPS logP -0.1 ALOGPS logP 0.27 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 16.34 Chemaxon pKa (Strongest Basic) 8.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.11 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.94 m3·mol-1 Chemaxon Polarizability 17.56 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9659 Blood Brain Barrier + 0.9619 Caco-2 permeable - 0.5793 P-glycoprotein substrate Non-substrate 0.5969 P-glycoprotein inhibitor I Non-inhibitor 0.9677 P-glycoprotein inhibitor II Non-inhibitor 0.9963 Renal organic cation transporter Non-inhibitor 0.9145 CYP450 2C9 substrate Non-substrate 0.8834 CYP450 2D6 substrate Non-substrate 0.8077 CYP450 3A4 substrate Non-substrate 0.7949 CYP450 1A2 substrate Non-inhibitor 0.6512 CYP450 2C9 inhibitor Non-inhibitor 0.9436 CYP450 2D6 inhibitor Non-inhibitor 0.8169 CYP450 2C19 inhibitor Non-inhibitor 0.8895 CYP450 3A4 inhibitor Non-inhibitor 0.6229 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7941 Ames test Non AMES toxic 0.8469 Carcinogenicity Non-carcinogens 0.8006 Biodegradation Not ready biodegradable 0.838 Rat acute toxicity 2.2689 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9907 hERG inhibition (predictor II) Non-inhibitor 0.9732
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-9500000000-2722963cee853c55d8ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03fs-1900000000-a763e9410435ca7f1d9d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0gi3-3900000000-54d6c3a8b6c4c9755a0d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-5204acae96e33a52d73c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-5c133e627385716136db Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-3340f229596c80395ea1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mo-9500000000-b21b02f07df4e16e3e18 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.55605 predictedDeepCCS 1.0 (2019) [M+H]+ 137.92776 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.8278 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome 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
- 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]
2. DetailsGenome 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
- 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]
3. DetailsD-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
- 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