Identification
- Generic Name
- PHENYLALANINE BORONIC ACID
- DrugBank Accession Number
- DB07411
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for PHENYLALANINE BORONIC ACID (DB07411)
- Weight
- Average: 164.997
Monoisotopic: 165.096109099 - Chemical Formula
- C8H12BNO2
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-lytic protease Not Available Lysobacter enzymogenes - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Aralkylamines
- Alternative Parents
- Benzene and substituted derivatives / Boronic acids / Organic metalloid salts / Organopnictogen compounds / Organic oxygen compounds / Monoalkylboranes / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Alkylborane / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Boronic acid / Boronic acid derivative / Hydrocarbon derivative / Monoalkylborane / Monocyclic benzene moiety / Organic metalloid salt
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OAZCLPVPUZOYGA-QMMMGPOBSA-N
- InChI
- InChI=1S/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1
- IUPAC Name
- [(1R)-1-amino-2-phenylethyl]boronic acid
- SMILES
- [H][C@](N)(CC1=CC=CC=C1)B(O)O
References
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 1.84 mg/mL ALOGPS logP 0.4 ALOGPS logP 0.57 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 8.08 Chemaxon pKa (Strongest Basic) 9.65 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 66.48 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 42.97 m3·mol-1 Chemaxon Polarizability 18.22 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 + 0.7765 Blood Brain Barrier + 0.7217 Caco-2 permeable + 0.5547 P-glycoprotein substrate Non-substrate 0.7367 P-glycoprotein inhibitor I Non-inhibitor 0.9802 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9002 CYP450 2C9 substrate Non-substrate 0.7737 CYP450 2D6 substrate Non-substrate 0.7411 CYP450 3A4 substrate Non-substrate 0.7873 CYP450 1A2 substrate Non-inhibitor 0.8155 CYP450 2C9 inhibitor Non-inhibitor 0.9182 CYP450 2D6 inhibitor Non-inhibitor 0.8987 CYP450 2C19 inhibitor Non-inhibitor 0.9032 CYP450 3A4 inhibitor Non-inhibitor 0.838 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9605 Ames test Non AMES toxic 0.5861 Carcinogenicity Non-carcinogens 0.7547 Biodegradation Not ready biodegradable 0.7931 Rat acute toxicity 2.2059 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9106 hERG inhibition (predictor II) Non-inhibitor 0.9301
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Lysobacter enzymogenes
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- alpha-LP
- Uniprot ID
- P00778
- Uniprot Name
- Alpha-lytic protease
- Molecular Weight
- 41076.9 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 21:21 / Updated at June 12, 2020 16:52