NAV

Apricoxib

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
3D
Similar Structures
Weight
Average: 356.44
Monoisotopic: 356.119463686
Chemical Formula
C19H20N2O3S
Synonyms
  • Apricoxib
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
9820073
PubChem Substance
347828626
ChemSpider
7995822
ChEMBL
CHEMBL1835207
Wikipedia
Apricoxib

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentLung Cancer / Non-Small Cell Lung Cancer (NSCLC)1
2CompletedTreatmentPancreatic Cancer / Pancreatic Metastatic Cancer1
2CompletedTreatmentRecurrent Non-small Cell Lung Cancer1
2TerminatedTreatmentBreast Cancer1
Not AvailableTerminatedPreventionNon-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
PropertyValueSource
Water Solubility0.0191 mg/mLALOGPS
logP3.95ALOGPS
logP3.82Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)10.87Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area74.32 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity109.24 m3·mol-1Chemaxon
Polarizability38.33 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-c47b3f1841028510e7ab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-de6085a2ecb4e069cfc2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-fd93ebc86a31f503ad4d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adi-1229000000-4444c8f10e5c36dc9c4d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kmj-0592000000-6c7ca25c8d0c197c45a4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fj0-4492000000-460eb6f064c16bc11c65
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.3796781
predicted
DarkChem Lite v0.1.0
[M-H]-183.20558
predicted
DeepCCS 1.0 (2019)
[M+H]+204.0127781
predicted
DarkChem Lite v0.1.0
[M+H]+185.56358
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.3361781
predicted
DarkChem Lite v0.1.0
[M+Na]+192.2656
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:09 / Updated at February 21, 2021 18:53