This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Pelubiprofen
- DrugBank Accession Number
- DB12150
- Background
Pelubiprofen has been investigated for the treatment of Chronic Back Pain.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Pelubiprofen (DB12150)
- Weight
- Average: 258.317
Monoisotopic: 258.12559444 - Chemical Formula
- C16H18O3
- Synonyms
- Pelubiprofen
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
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Phenylpropanoic acids
- Sub Class
- Not Available
- Direct Parent
- Phenylpropanoic acids
- Alternative Parents
- Monocyclic monoterpenoids / Aromatic monoterpenoids / Benzene and substituted derivatives / Cyclic ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 2-phenylpropanoic-acid / Aromatic homomonocyclic compound / Aromatic monoterpenoid / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclic ketone / Hydrocarbon derivative / Ketone
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1619C79FVJ
- CAS number
- 69956-77-0
- InChI Key
- AUZUGWXLBGZUPP-GXDHUFHOSA-N
- InChI
- InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+
- IUPAC Name
- 2-(4-{[(1E)-2-oxocyclohexylidene]methyl}phenyl)propanoic acid
- SMILES
- [H]\C(C1=CC=C(C=C1)C(C)C(O)=O)=C1\CCCCC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5282203
- PubChem Substance
- 347828446
- ChemSpider
- 4445391
- ChEMBL
- CHEMBL69308
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Completed Treatment Osteoarthritis of the Knee 1 3 Completed Supportive Care Celebrex / Pelubiprofen / Rheumatoid Arthritis 1 3 Completed Treatment Acute Upper Respiratory Infections / Fever 1 3 Completed Treatment Chronic Back Pain 1 3 Unknown Status Treatment Acute Traumatic Injury 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0147 mg/mL ALOGPS logP 3.38 ALOGPS logP 3.72 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 4.11 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 74.28 m3·mol-1 Chemaxon Polarizability 28.63 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-0090000000-533675d8e0ab7bba36ba Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-caa74626558e79133b4a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0903-0490000000-bc0c75c9cbda0a9f1d6f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0390000000-03d0b5d23d510765128e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ot-1930000000-6eeea0faa89f4bda42bc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-0920000000-d12aeb9bda84df6c7dd6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.67648 predictedDeepCCS 1.0 (2019) [M+H]+ 165.06996 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.12822 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:28 / Updated at February 21, 2021 18:53