Apricoxib
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Apricoxib
- DrugBank Accession Number
- DB12378
- Background
Apricoxib has been used in trials studying the treatment and prevention of Lung Cancer, Breast Cancer, Pancreatic Cancer, Non Small Cell Lung Cancer, and Metastatic Pancreatic Cancer, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 356.44
Monoisotopic: 356.119463686 - Chemical Formula
- C19H20N2O3S
- Synonyms
- Apricoxib
Pharmacology
- Indication
Not Available
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- 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 diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrroles
- Sub Class
- Substituted pyrroles
- Direct Parent
- Diphenylpyrroles
- Alternative Parents
- Benzenesulfonamides / Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 1,2-diphenylpyrrole / Alkyl aryl ether / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Ether / Heteroaromatic compound show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5X5HB3VZ3Z
- CAS number
- 197904-84-0
- InChI Key
- JTMITOKKUMVWRT-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)
- IUPAC Name
- 4-[2-(4-ethoxyphenyl)-4-methyl-1H-pyrrol-1-yl]benzene-1-sulfonamide
- SMILES
- CCOC1=CC=C(C=C1)C1=CC(C)=CN1C1=CC=C(C=C1)S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9820073
- PubChem Substance
- 347828626
- ChemSpider
- 7995822
- ChEMBL
- CHEMBL1835207
- Wikipedia
- Apricoxib
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Lung Cancer / Non-Small Cell Lung Cancer (NSCLC) 1 2 Completed Treatment Pancreatic Cancer / Pancreatic Metastatic Cancer 1 2 Completed Treatment Recurrent Non-small Cell Lung Cancer 1 2 Terminated Treatment Breast Cancer 1 Not Available Terminated Prevention Non-Small Cell Lung Cancer (NSCLC) 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 0.0191 mg/mL ALOGPS logP 3.95 ALOGPS logP 3.82 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 10.87 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.32 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.24 m3·mol-1 Chemaxon Polarizability 38.33 Å3 Chemaxon Number of Rings 3 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 splash10-0a4i-0009000000-c47b3f1841028510e7ab Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-de6085a2ecb4e069cfc2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-fd93ebc86a31f503ad4d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0adi-1229000000-4444c8f10e5c36dc9c4d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kmj-0592000000-6c7ca25c8d0c197c45a4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fj0-4492000000-460eb6f064c16bc11c65 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]- 203.3796781 predictedDarkChem Lite v0.1.0 [M-H]- 183.20558 predictedDeepCCS 1.0 (2019) [M+H]+ 204.0127781 predictedDarkChem Lite v0.1.0 [M+H]+ 185.56358 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.3361781 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.2656 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:09 / Updated at February 21, 2021 18:53