NAV

Simenepag isopropyl

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

Identification

Generic Name
Simenepag isopropyl
DrugBank Accession Number
DB12977
Background

Simenepag isopropyl 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: 473.63
Monoisotopic: 473.223594405
Chemical Formula
C26H35NO5S
Synonyms
  • Simenepag isopropyl
External IDs
  • AGN-210669
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
Phenylpyrrolidines
Direct Parent
Phenylpyrrolidines
Alternative Parents
Thiophene carboxylic acids and derivatives / 2,5-disubstituted thiophenes / Benzene and substituted derivatives / Pyrrolidine-2-ones / Pyrroles / Heteroaromatic compounds / Tertiary carboxylic acid amides / Amino acids and derivatives / Lactams / Carboxylic acid esters
show 8 more
Substituents
1-phenylpyrrolidine / 2,5-disubstituted thiophene / 2-pyrrolidone / Alcohol / Amine / Amino acid or derivatives / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenoid
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8908HU0G4K
CAS number
910562-13-9
InChI Key
MSIIJNOQQWRTFC-GGAORHGYSA-N
InChI
InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1
IUPAC Name
propan-2-yl 5-({[(2R)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]methoxy}methyl)thiophene-2-carboxylate
SMILES
CCCCC[C@H](O)C1=CC=C(C=C1)N1[C@@H](COCC2=CC=C(S2)C(=O)OC(C)C)CCC1=O

References

General References
Not Available
PubChem Compound
46902081
PubChem Substance
347829116
ChemSpider
28527870
ChEMBL
CHEMBL2105710
ZINC
ZINC000036486826

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentOcular Hypertension / Open Angle Glaucoma (OAG)2
1, 2CompletedTreatmentGlaucoma / Ocular Hypertension1

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 Solubility0.00115 mg/mLALOGPS
logP4.78ALOGPS
logP5.37Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)14.46Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area76.07 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity129.69 m3·mol-1Chemaxon
Polarizability52.53 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0a4i-0090800000-da9546161ba932205c26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0309-0109800000-1afd41aaf6436eedb349
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-249d32e00d651711a571
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0913000000-114aeed503a104c21047
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0091200000-ea27cbb422a82bcb15cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ntc-1922200000-b4eb3b030d49913c26f5
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]-215.63908
predicted
DeepCCS 1.0 (2019)
[M+H]+218.03465
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.94719
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:44 / Updated at February 21, 2021 18:54