[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron
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Identification
- Generic Name
- [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron
- DrugBank Accession Number
- DB02560
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 345.564
Monoisotopic: 345.102469523 - Chemical Formula
- C13H19BClN2O6
- 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Chlorobenzenes / Aryl chlorides / Acetamides / Boronic acid esters / Secondary carboxylic acid amides / Amino acids / Boronic acids / Organic metalloid salts / Carboxylic acids / Monocarboxylic acids and derivatives show 9 more
- Substituents
- Acetamide / Alkylborane / Amine / Amino acid / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Boronic acid / Boronic acid derivative show 27 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
- RJXOEUFRQATKAB-NWDGAFQWSA-N
- InChI
- InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1
- IUPAC Name
- [(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide
- SMILES
- CC(=O)N[C@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)OC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753903
- PubChem Substance
- 46506797
- ChemSpider
- 25056931
- ZINC
- ZINC000169748474
- PDBe Ligand
- CLD
- PDB Entries
- 1avt
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 0.258 mg/mL ALOGPS logP -1.8 ALOGPS logP -3.4 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 1.68 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 78.05 m3·mol-1 Chemaxon Polarizability 33.87 Å3 Chemaxon Number of Rings 1 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 13:43