PHENYLALANINE BORONIC ACID

Identification

Name
PHENYLALANINE BORONIC ACID
Accession Number
DB07411
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 164.997
Monoisotopic: 165.096109099
Chemical Formula
C8H12BNO2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlpha-lytic proteaseNot AvailableLysobacter 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

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

General References
Not Available
PubChem Compound
46937069
PubChem Substance
99443882
ChemSpider
25058137
PDBe Ligand
B2F
PDB Entries
1gbd / 1gbi / 1gbm / 1p06 / 8lpr

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 Solubility1.84 mg/mLALOGPS
logP0.4ALOGPS
logP1.54ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.97 m3·mol-1ChemAxon
Polarizability18.22 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7765
Blood Brain Barrier+0.7217
Caco-2 permeable+0.5547
P-glycoprotein substrateNon-substrate0.7367
P-glycoprotein inhibitor INon-inhibitor0.9802
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9002
CYP450 2C9 substrateNon-substrate0.7737
CYP450 2D6 substrateNon-substrate0.7411
CYP450 3A4 substrateNon-substrate0.7873
CYP450 1A2 substrateNon-inhibitor0.8155
CYP450 2C9 inhibitorNon-inhibitor0.9182
CYP450 2D6 inhibitorNon-inhibitor0.8987
CYP450 2C19 inhibitorNon-inhibitor0.9032
CYP450 3A4 inhibitorNon-inhibitor0.838
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9605
Ames testNon AMES toxic0.5861
CarcinogenicityNon-carcinogens0.7547
BiodegradationNot ready biodegradable0.7931
Rat acute toxicity2.2059 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9106
hERG inhibition (predictor II)Non-inhibitor0.9301
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  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. [PubMed:10592235]

Drug created on September 15, 2010 15:21 / Updated on June 12, 2020 10:52