Identification
- Generic Name
- (R)-Atenolol
- DrugBank Accession Number
- DB06987
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (R)-Atenolol (DB06987)
- Weight
- Average: 266.3361
Monoisotopic: 266.16304258 - Chemical Formula
- C14H22N2O3
- Synonyms
- (+)-Atenolol
- (R)-(+)-Atenolol
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULactotransferrin Not Available Humans UGroup IIE secretory phospholipase A2 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.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 phenylacetamides. These are amide derivatives of phenylacetic acids.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylacetamides
- Direct Parent
- Phenylacetamides
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Secondary alcohols / Primary carboxylic acid amides / Amino acids and derivatives / 1,2-aminoalcohols / Dialkylamines / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Amino acid or derivatives / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Ether show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- atenolol (CHEBI:55352)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YG132I00WY
- CAS number
- 56715-13-0
- InChI Key
- METKIMKYRPQLGS-GFCCVEGCSA-N
- InChI
- InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1
- IUPAC Name
- 2-{4-[(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide
- SMILES
- CC(C)NC[C@@H](O)COC1=CC=C(CC(N)=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 180559
- PubChem Substance
- 99443458
- ChemSpider
- 157120
- ChEBI
- 55352
- ChEMBL
- CHEMBL1230004
- ZINC
- ZINC000000014007
- PDBe Ligand
- 2TN
- PDB Entries
- 2nuv / 2otf / 2oub
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 0.429 mg/mL ALOGPS logP 0.57 ALOGPS logP 0.43 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 14.08 Chemaxon pKa (Strongest Basic) 9.67 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 84.58 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 73.51 m3·mol-1 Chemaxon Polarizability 29.99 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 + 0.9831 Blood Brain Barrier - 0.9505 Caco-2 permeable - 0.7922 P-glycoprotein substrate Substrate 0.6773 P-glycoprotein inhibitor I Non-inhibitor 0.9446 P-glycoprotein inhibitor II Non-inhibitor 0.9856 Renal organic cation transporter Non-inhibitor 0.8959 CYP450 2C9 substrate Non-substrate 0.8416 CYP450 2D6 substrate Substrate 0.5468 CYP450 3A4 substrate Non-substrate 0.6826 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9163 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.9379 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9537 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.8691 Biodegradation Not ready biodegradable 0.8969 Rat acute toxicity 2.0932 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.996 hERG inhibition (predictor II) Non-inhibitor 0.8861
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available LC-MS/MS Spectrum - LC-ESI-qTof , Positive LC-MS/MS Not Available MS/MS Spectrum - , positive LC-MS/MS splash10-0002-2900000000-055ee7853ef233f559ca
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Transferrins are iron binding transport proteins which can bind two Fe(3+) ions in association with the binding of an anion, usually bicarbonate.Lactotransferrin is a major iron-binding and multifu...
- Gene Name
- LTF
- Uniprot ID
- P02788
- Uniprot Name
- Lactotransferrin
- Molecular Weight
- 78181.225 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipase a2 activity
- Specific Function
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
- Gene Name
- PLA2G2E
- Uniprot ID
- Q9NZK7
- Uniprot Name
- Group IIE secretory phospholipase A2
- Molecular Weight
- 15988.525 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 21:18 / Updated at June 12, 2020 16:52