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
Structure for Simenepag isopropyl (DB12977)
- Weight
- Average: 473.63
Monoisotopic: 473.223594405 - Chemical Formula
- C26H35NO5S
- Synonyms
- Simenepag isopropyl
- External IDs
- AGN-210669
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- 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
- External Links
- PubChem Compound
- 46902081
- PubChem Substance
- 347829116
- ChemSpider
- 28527870
- ChEMBL
- CHEMBL2105710
- ZINC
- ZINC000036486826
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Ocular Hypertension / Open Angle Glaucoma (OAG) 2 1, 2 Completed Treatment Glaucoma / Ocular Hypertension 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 0.00115 mg/mL ALOGPS logP 4.78 ALOGPS logP 5.37 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 14.46 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 76.07 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 129.69 m3·mol-1 Chemaxon Polarizability 52.53 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 01:44 / Updated at February 21, 2021 18:54