L-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid
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Identification
- Generic Name
- L-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid
- DrugBank Accession Number
- DB08693
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 258.486
Monoisotopic: 258.070441114 - Chemical Formula
- C10H14BClNO4
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FPCXTDQHLFRWCJ-JTQLQIEISA-N
- InChI
- InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m0/s1
- IUPAC Name
- [(1R)-2-(4-chlorophenyl)-1-[(1-hydroxyethylidene)amino]ethyl]trihydroxyboranuide
- SMILES
- [H]N([C@@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)O)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449042
- PubChem Substance
- 99445164
- ChemSpider
- 395671
- ZINC
- ZINC000169748515
- PDBe Ligand
- V36
- PDB Entries
- 1vgc
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 0.215 mg/mL ALOGPS logP 0.76 ALOGPS logP 0.79 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 5.42 Chemaxon pKa (Strongest Basic) 1.17 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 93.28 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.31 m3·mol-1 Chemaxon Polarizability 25.38 Å3 Chemaxon Number of Rings 1 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 - 0.8882 Blood Brain Barrier + 0.9277 Caco-2 permeable - 0.6127 P-glycoprotein substrate Non-substrate 0.657 P-glycoprotein inhibitor I Non-inhibitor 0.9724 P-glycoprotein inhibitor II Non-inhibitor 0.991 Renal organic cation transporter Non-inhibitor 0.948 CYP450 2C9 substrate Non-substrate 0.6922 CYP450 2D6 substrate Non-substrate 0.7891 CYP450 3A4 substrate Non-substrate 0.5397 CYP450 1A2 substrate Non-inhibitor 0.5602 CYP450 2C9 inhibitor Non-inhibitor 0.804 CYP450 2D6 inhibitor Non-inhibitor 0.8809 CYP450 2C19 inhibitor Non-inhibitor 0.6999 CYP450 3A4 inhibitor Non-inhibitor 0.7869 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9052 Ames test Non AMES toxic 0.7153 Carcinogenicity Non-carcinogens 0.7437 Biodegradation Not ready biodegradable 0.8909 Rat acute toxicity 2.3975 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.959 hERG inhibition (predictor II) Non-inhibitor 0.8984
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 21:34 / Updated at June 12, 2020 16:52