D-naphthyl-1-acetamido boronic acid alanine
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Identification
- Generic Name
- D-naphthyl-1-acetamido boronic acid alanine
- DrugBank Accession Number
- DB02677
- 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
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- 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 / Organopnictogen compounds show 7 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 24 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-JKSUJKDBSA-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][(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide
- SMILES
- CC(=O)N[C@H](CC1=CC=CC2=C1C=CC=C2)[B-](O)(O)OC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754157
- PubChem Substance
- 46508778
- ChemSpider
- 16744192
- ZINC
- ZINC000169748476
- PDBe Ligand
- SBD
- PDB Entries
- 3vsb
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 0.0374 mg/mL ALOGPS logP -1.4 ALOGPS logP -2.9 Chemaxon logS -4 ALOGPS 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 36.99 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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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 August 01, 2020 13:45