Simenepag isopropyl

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

Identification

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Name
Simenepag isopropyl
Accession Number
DB12977
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
AGN-210669
Categories
Not Available
UNII
8908HU0G4K
CAS number
910562-13-9
Weight
Average: 473.63
Monoisotopic: 473.223594405
Chemical Formula
C26H35NO5S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46902081
PubChem Substance
347829116
ChemSpider
28527870
ChEMBL
CHEMBL2105710

Clinical Trials

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

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Thiophene carboxylic acid or derivatives / 2,5-disubstituted thiophene / Monocyclic benzene moiety / Pyrrolidone / 2-pyrrolidone / Benzenoid / Heteroaromatic compound / Pyrrole / Thiophene
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:44 / Updated on June 04, 2019 07:45