Rapastinel
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Rapastinel
- DrugBank Accession Number
- DB11801
- Background
Rapastinel has been used in trials studying the treatment of Depressive Disorder, Major and Obsessive-Compulsive Disorder (OCD).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 413.475
Monoisotopic: 413.227433738 - Chemical Formula
- C18H31N5O6
- Synonyms
- Rapastinel
- External IDs
- GLYX-13
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Proline and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Pyrrolidinecarboxamides / N-acylpyrrolidines / Fatty amides / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Secondary alcohols / Primary carboxylic acid amides show 5 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group show 22 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6A1X56B95E
- CAS number
- 117928-94-6
- InChI Key
- GIBQQARAXHVEGD-BSOLPCOYSA-N
- InChI
- InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1
- IUPAC Name
- (2S,3R)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamide
- SMILES
- C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 14539800
- PubChem Substance
- 347828150
- ChemSpider
- 25069944
- ChEMBL
- CHEMBL3544917
- ZINC
- ZINC000071773625
- Wikipedia
- Rapastinel
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Major Depressive Disorder (MDD) 5 3 Terminated Treatment Major Depressive Disorder (MDD) 4 3 Withdrawn Treatment Major Depressive Disorder (MDD) 1 2 Completed Treatment Major Depressive Disorder (MDD) 2 2 Completed Treatment Obsessive Compulsive Disorder (OCD) 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 37.4 mg/mL ALOGPS logP -1.7 ALOGPS logP -3.7 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 11.92 Chemaxon pKa (Strongest Basic) 7.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 179.29 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 101.51 m3·mol-1 Chemaxon Polarizability 41.09 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 splash10-01ot-0139400000-befd478199d6903449ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009100000-94623c2d23828f7ccee7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-1389000000-a65eed2b7eddf04b1add Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02ta-2679200000-5cdd74fe670d2c0de49b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-2941100000-a0c0d6f04285d01280dc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01b9-9721000000-12953682a0e42400ec05 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]- 199.6985 predictedDeepCCS 1.0 (2019) [M+H]+ 202.09407 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.00658 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:49 / Updated at February 21, 2021 18:53