L-1-naphthyl-2-acetamido-ethane boronic acid
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Identification
- Generic Name
- L-1-naphthyl-2-acetamido-ethane boronic acid
- DrugBank Accession Number
- DB08565
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 274.1
Monoisotopic: 274.125063503 - Chemical Formula
- C14H17BNO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsinogen B Not Available Humans - 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
- Acetamides / Secondary carboxylic acid amides / Boronic acids / Polyols / Organic metalloid salts / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Monoalkylboranes / Hydrocarbon derivatives show 2 more
- Substituents
- Acetamide / Alkylborane / Aromatic homopolycyclic compound / Boronic acid / Boronic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Monoalkylborane show 13 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
- XDFLCBUAVBYWFW-AWEZNQCLSA-N
- InChI
- InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m0/s1
- IUPAC Name
- [(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide
- SMILES
- [H]N([C@@H](CC1=CC=CC2=CC=CC=C12)[B-](O)(O)O)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449487
- PubChem Substance
- 99445036
- ChemSpider
- 396006
- ZINC
- ZINC000169748510
- PDBe Ligand
- SRB
- PDB Entries
- 3vgc
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 0.0446 mg/mL ALOGPS logP 1.35 ALOGPS logP 0.23 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 12.74 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 89.79 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 71.43 m3·mol-1 Chemaxon Polarizability 28.23 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7557 Blood Brain Barrier + 0.9076 Caco-2 permeable - 0.6358 P-glycoprotein substrate Non-substrate 0.5156 P-glycoprotein inhibitor I Non-inhibitor 0.9583 P-glycoprotein inhibitor II Non-inhibitor 0.9656 Renal organic cation transporter Non-inhibitor 0.9372 CYP450 2C9 substrate Non-substrate 0.6469 CYP450 2D6 substrate Non-substrate 0.7648 CYP450 3A4 substrate Non-substrate 0.5293 CYP450 1A2 substrate Non-inhibitor 0.574 CYP450 2C9 inhibitor Non-inhibitor 0.8092 CYP450 2D6 inhibitor Non-inhibitor 0.8912 CYP450 2C19 inhibitor Non-inhibitor 0.8018 CYP450 3A4 inhibitor Non-inhibitor 0.715 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.842 Ames test Non AMES toxic 0.6028 Carcinogenicity Non-carcinogens 0.8006 Biodegradation Not ready biodegradable 0.881 Rat acute toxicity 2.2226 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9675 hERG inhibition (predictor II) Non-inhibitor 0.8193
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsChymotrypsinogen B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52