Identification
- Generic Name
- Biphenylalanine
- DrugBank Accession Number
- DB04639
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Biphenylalanine (DB04639)
- Weight
- Average: 241.2851
Monoisotopic: 241.110278729 - Chemical Formula
- C15H15NO2
- Synonyms
- Not Available
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 UIg gamma-1 chain C region Not Available Humans UEnvelope glycoprotein gp160 Not Available - 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
- Not Available
- 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
- Biphenyls and derivatives / Phenylpropanoic acids / L-alpha-amino acids / Amphetamines and derivatives / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides show 3 more
- Substituents
- 3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Biphenyl / Carbonyl group show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JCZLABDVDPYLRZ-AWEZNQCLSA-N
- InChI
- InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-{[1,1'-biphenyl]-4-yl}propanoic acid
- SMILES
- [H][C@](N)(CC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O
References
- Synthesis Reference
Kiyoshi Sugi, Masahide Tanaka, Yoshihiro Kawada, Daisuke Sasayama, "Method For Production of Optically Active Biphenylalanine Compound or Salt or Ester Thereof." U.S. Patent US20090011475, issued January 08, 2009.
US20090011475- General References
- Not Available
- External Links
- PubChem Compound
- 2761815
- PubChem Substance
- 46505628
- ChemSpider
- 2042538
- ZINC
- ZINC000002244337
- PDBe Ligand
- BIF
- PDB Entries
- 1yyl / 2i5y / 4oud / 4s02 / 4s03 / 4s0i / 4s0j / 4s0k / 4s0l / 7nus … 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 0.0587 mg/mL ALOGPS logP 0.1 ALOGPS logP 0.46 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 2.49 Chemaxon pKa (Strongest Basic) 9.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 70.25 m3·mol-1 Chemaxon Polarizability 26.67 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 + 0.9932 Blood Brain Barrier + 0.6593 Caco-2 permeable + 0.7804 P-glycoprotein substrate Non-substrate 0.6801 P-glycoprotein inhibitor I Non-inhibitor 0.9747 P-glycoprotein inhibitor II Non-inhibitor 0.9716 Renal organic cation transporter Non-inhibitor 0.9052 CYP450 2C9 substrate Non-substrate 0.8164 CYP450 2D6 substrate Non-substrate 0.8462 CYP450 3A4 substrate Non-substrate 0.7939 CYP450 1A2 substrate Non-inhibitor 0.8041 CYP450 2C9 inhibitor Non-inhibitor 0.9349 CYP450 2D6 inhibitor Non-inhibitor 0.9378 CYP450 2C19 inhibitor Non-inhibitor 0.9412 CYP450 3A4 inhibitor Non-inhibitor 0.9236 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9351 Ames test Non AMES toxic 0.8819 Carcinogenicity Non-carcinogens 0.7822 Biodegradation Not ready biodegradable 0.6644 Rat acute toxicity 2.4771 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9889 hERG inhibition (predictor II) Non-inhibitor 0.8963
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
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG1
- Uniprot ID
- P01857
- Uniprot Name
- Ig gamma-1 chain C region
- Molecular Weight
- 36105.695 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
- Not Available
- Pharmacological action
- Unknown
- General Function
- Structural molecule activity
- Specific Function
- Envelope glycoprotein gp160: Oligomerizes in the host endoplasmic reticulum into predominantly trimers. In a second time, gp160 transits in the host Golgi, where glycosylation is completed. The pre...
- Gene Name
- env
- Uniprot ID
- P35961
- Uniprot Name
- Envelope glycoprotein gp160
- Molecular Weight
- 95647.42 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 11, 2007 17:49 / Updated at June 12, 2020 16:52