Identification
- Generic Name
- p-Benzoyl-L-phenylalanine
- DrugBank Accession Number
- DB08371
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for p-Benzoyl-L-phenylalanine (DB08371)
- Weight
- Average: 269.2952
Monoisotopic: 269.105193351 - Chemical Formula
- C16H15NO3
- Synonyms
- 4-Benzoyl-L-phenylalanine
- Para-(benzoyl)-phenylalanine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein phosphatase non-receptor type 1 Not Available Humans UTyrosine--tRNA ligase, cytoplasmic Not Available Humans - 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.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
- Benzophenones / Aryl-phenylketones / Diphenylmethanes / Phenylpropanoic acids / Amphetamines and derivatives / L-alpha-amino acids / Benzoyl derivatives / Aralkylamines / Amino acids / Carboxylic acid salts show 8 more
- Substituents
- 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Aryl ketone / Aryl-phenylketone / Benzenoid show 22 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9RU6KQ9WYD
- CAS number
- 104504-45-2
- InChI Key
- TVIDEEHSOPHZBR-AWEZNQCLSA-N
- InChI
- InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-benzoylphenyl)propanoic acid
- SMILES
- N[C@@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 7020128
- PubChem Substance
- 99444842
- ChemSpider
- 5383084
- ZINC
- ZINC000002561082
- PDBe Ligand
- PBF
- PDB Entries
- 1een / 2fr9 / 2frb / 2hgz / 3aji / 5vht / 6b58 / 6n9t / 7zp5 / 7zp6 … show 1 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 0.044 mg/mL ALOGPS logP 0.05 ALOGPS logP 0.27 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 1.59 Chemaxon pKa (Strongest Basic) 9.38 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 75.69 m3·mol-1 Chemaxon Polarizability 28.85 Å3 Chemaxon Number of Rings 2 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 + 0.9701 Blood Brain Barrier + 0.507 Caco-2 permeable + 0.5303 P-glycoprotein substrate Non-substrate 0.6142 P-glycoprotein inhibitor I Non-inhibitor 0.9463 P-glycoprotein inhibitor II Non-inhibitor 0.963 Renal organic cation transporter Non-inhibitor 0.8919 CYP450 2C9 substrate Non-substrate 0.8387 CYP450 2D6 substrate Non-substrate 0.8734 CYP450 3A4 substrate Non-substrate 0.791 CYP450 1A2 substrate Non-inhibitor 0.9111 CYP450 2C9 inhibitor Non-inhibitor 0.9628 CYP450 2D6 inhibitor Non-inhibitor 0.9342 CYP450 2C19 inhibitor Non-inhibitor 0.9515 CYP450 3A4 inhibitor Non-inhibitor 0.909 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.968 Ames test Non AMES toxic 0.9499 Carcinogenicity Non-carcinogens 0.8466 Biodegradation Ready biodegradable 0.6033 Rat acute toxicity 2.0436 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9802 hERG inhibition (predictor II) Non-inhibitor 0.9073
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
- Gene Name
- PTPN1
- Uniprot ID
- P18031
- Uniprot Name
- Tyrosine-protein phosphatase non-receptor type 1
- Molecular Weight
- 49966.44 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]
- Kind
- Protein
- Organism
- Humans
- 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
- 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 21:31 / Updated at June 12, 2020 16:52