NAV

Taprenepag

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Taprenepag
DrugBank Accession Number
DB12623
Background

Taprenepag has been used in trials studying the treatment of Ocular Hypertension and Glaucoma, Open-Angle.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 478.52
Monoisotopic: 478.131090998
Chemical Formula
C24H22N4O5S
Synonyms
  • Taprenepag
External IDs
  • CP 544326
  • CP-544326
  • CP544326
  • PF 04217329
  • PF-04217329
  • PF04217329
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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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Phenoxyacetic acid derivatives / Pyridinesulfonamides / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids
show 5 more
Substituents
Alkyl aryl ether / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether / Heteroaromatic compound
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9CD894KUMJ
CAS number
752187-80-7
InChI Key
MFFBXYNKZHTCEY-UHFFFAOYSA-N
InChI
InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)
IUPAC Name
2-{3-[(N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]phenoxy}acetic acid
SMILES
OC(=O)COC1=CC=CC(CN(CC2=CC=C(C=C2)N2C=CC=N2)S(=O)(=O)C2=CC=CN=C2)=C1

References

General References
Not Available
PubChem Compound
18376177
PubChem Substance
347828835
ChemSpider
13358608
BindingDB
50016953
ChEMBL
CHEMBL2107783
ZINC
ZINC000072266311
PDBe Ligand
GNO
PDB Entries
7cx3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOcular Hypertension / Ocular Hypertension, Primary Open-angle Glaucoma (POAG)1
2CompletedTreatmentOcular Hypertension / Open Angle Glaucoma (OAG)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 Solubility0.0219 mg/mLALOGPS
logP2.35ALOGPS
logP2.33Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.11Chemaxon
pKa (Strongest Basic)2.11Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area114.62 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity125.99 m3·mol-1Chemaxon
Polarizability48.11 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-004i-0002900000-a419966d5f5ccf9bdd97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0901600000-276dedd34af19149e78d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-2000900000-af6d253c0dc0745bac9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9712300000-9e416911da9f270b7888
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0110900000-a69b030b4e2184aba96d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-4980000000-f2f016d166c7177ec386
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]-227.0831362
predicted
DarkChem Lite v0.1.0
[M-H]-200.15071
predicted
DeepCCS 1.0 (2019)
[M+H]+226.4050362
predicted
DarkChem Lite v0.1.0
[M+H]+202.54628
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.3803362
predicted
DarkChem Lite v0.1.0
[M+Na]+209.73146
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:17 / Updated at February 21, 2021 18:53