Rovatirelin
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Rovatirelin
- DrugBank Accession Number
- DB15338
- Background
Rovatirelin is under investigation in clinical trial NCT01384435 (A Phase II Double Blind Comparative Study of KPS-0373 in Patients With Spinocerebellar Degeneration (SCD)).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 366.44
Monoisotopic: 366.136176378 - Chemical Formula
- C16H22N4O4S
- Synonyms
- Rovatirelin
- External IDs
- KPS-0373
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9DL0X410PY
- CAS number
- 204386-76-5
- InChI Key
- WTXWDXWZGJGIHV-URBCHYCLSA-N
- InChI
- InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1
- IUPAC Name
- (4S,5S)-5-methyl-N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
- SMILES
- C[C@@H]1CCCN1C(=O)[C@H](CC1=CSC=N1)NC(=O)[C@H]1NC(=O)O[C@H]1C
References
- General References
- Not Available
- External Links
- ChemSpider
- 8126670
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Not Available Spinocerebellar Degenerations 3 3 Completed Treatment Spinocerebellar Degenerations 2 2 Completed Treatment SCD 1 2 Completed Treatment Spinocerebellar Degenerations 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
Property Value Source Water Solubility 0.161 mg/mL ALOGPS logP 0.52 ALOGPS logP 0.019 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 11.4 Chemaxon pKa (Strongest Basic) 2.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.63 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 89.39 m3·mol-1 Chemaxon Polarizability 36.28 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-00kf-0194000000-552b5913dfb914355d1d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014r-3139000000-99833105ad40d6d4b3a2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0129000000-7b67b72731b971733873 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0036-8944000000-0183ef79a81bb177f6a0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-1935000000-bd3e99cc6ffa84962649 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0096-8933000000-ed79c1fd12ce6f63282b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.4822887 predictedDarkChem Lite v0.1.0 [M+H]+ 190.4218887 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.5666887 predictedDarkChem Lite v0.1.0
Drug created at May 20, 2019 15:16 / Updated at February 21, 2021 18:55