[(1R)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron
Identification
- Generic Name
- [(1R)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron
- DrugBank Accession Number
- DB03607
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for [(1R)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron (DB03607)
- Weight
- Average: 345.564
Monoisotopic: 345.102469523 - Chemical Formula
- C13H19BClN2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RJXOEUFRQATKAB-RYUDHWBXSA-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][(1R)-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
- 17753902
- PubChem Substance
- 46508028
- ChemSpider
- 25058841
- ZINC
- ZINC000195800700
- PDBe Ligand
- CLB
- PDB Entries
- 1vsb
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 33.74 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
Property Value Probability Human Intestinal Absorption - 0.982 Blood Brain Barrier + 0.88 Caco-2 permeable - 0.6577 P-glycoprotein substrate Non-substrate 0.6067 P-glycoprotein inhibitor I Non-inhibitor 0.9682 P-glycoprotein inhibitor II Non-inhibitor 0.9912 Renal organic cation transporter Non-inhibitor 0.941 CYP450 2C9 substrate Non-substrate 0.7828 CYP450 2D6 substrate Non-substrate 0.8218 CYP450 3A4 substrate Non-substrate 0.5956 CYP450 1A2 substrate Non-inhibitor 0.7356 CYP450 2C9 inhibitor Non-inhibitor 0.8256 CYP450 2D6 inhibitor Non-inhibitor 0.8738 CYP450 2C19 inhibitor Non-inhibitor 0.6437 CYP450 3A4 inhibitor Non-inhibitor 0.7793 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9525 Ames test Non AMES toxic 0.6478 Carcinogenicity Non-carcinogens 0.8041 Biodegradation Not ready biodegradable 0.8895 Rat acute toxicity 2.4608 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9881 hERG inhibition (predictor II) Non-inhibitor 0.9132
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- 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