L-naphthyl-1-acetamido boronic acid alanine
Star0
Identification
- Generic Name
- L-naphthyl-1-acetamido boronic acid alanine
- DrugBank Accession Number
- DB03290
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 361.177
Monoisotopic: 361.157091912 - Chemical Formula
- C17H22BN2O6
- 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 USubtilisin Carlsberg Not Available Bacillus licheniformis - 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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Not Available
- Direct Parent
- Naphthalenes
- Alternative Parents
- L-alpha-amino acids / Acetamides / Boronic acid esters / Secondary carboxylic acid amides / Amino acids / Boronic acids / Organic metalloid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxoanionic compounds show 6 more
- Substituents
- Acetamide / Alkylborane / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aromatic homopolycyclic compound / Boronic acid / Boronic acid derivative show 22 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KJSNEFAXFLDDDR-HOTGVXAUSA-N
- InChI
- InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16-/m0/s1
- IUPAC Name
- [(2S)-2-amino-2-carboxyethoxy][(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide
- SMILES
- CC(=O)N[C@@H](CC1=CC=CC2=CC=CC=C12)[B-](O)(O)OC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754159
- PubChem Substance
- 46508893
- ChemSpider
- 16744193
- ZINC
- ZINC000195788553
- PDBe Ligand
- SBL
- PDB Entries
- 1av7
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 logP -2.9 Chemaxon pKa (Strongest Acidic) 1.89 Chemaxon pKa (Strongest Basic) 8.34 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 142.11 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 89.69 m3·mol-1 Chemaxon Polarizability 36.87 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9547 Blood Brain Barrier + 0.8173 Caco-2 permeable - 0.6907 P-glycoprotein substrate Substrate 0.5371 P-glycoprotein inhibitor I Non-inhibitor 0.9636 P-glycoprotein inhibitor II Non-inhibitor 0.9676 Renal organic cation transporter Non-inhibitor 0.9289 CYP450 2C9 substrate Non-substrate 0.7496 CYP450 2D6 substrate Non-substrate 0.8163 CYP450 3A4 substrate Non-substrate 0.5764 CYP450 1A2 substrate Non-inhibitor 0.7479 CYP450 2C9 inhibitor Non-inhibitor 0.83 CYP450 2D6 inhibitor Non-inhibitor 0.8822 CYP450 2C19 inhibitor Non-inhibitor 0.8002 CYP450 3A4 inhibitor Non-inhibitor 0.7142 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9118 Ames test Non AMES toxic 0.5777 Carcinogenicity Non-carcinogens 0.841 Biodegradation Not ready biodegradable 0.8813 Rat acute toxicity 2.3817 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9906 hERG inhibition (predictor II) Non-inhibitor 0.8312
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- 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.
1. DetailsSubtilisin Carlsberg
- Kind
- Protein
- Organism
- Bacillus licheniformis
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides.
- Gene Name
- apr
- Uniprot ID
- P00780
- Uniprot Name
- Subtilisin Carlsberg
- Molecular Weight
- 38907.64 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52