Eltanolone
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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
- Eltanolone
- DrugBank Accession Number
- DB12308
- Background
Eltanolone is under investigation in clinical trial NCT02603926 (Treatment of Fragile-X Associated Tremor/Ataxia Syndrome (FXTAS) With Allopregnanolone).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 318.501
Monoisotopic: 318.255880335 - Chemical Formula
- C21H34O2
- Synonyms
- eltanolona
- Eltanolone
- Pregnanolone
- External IDs
- KABI 2213
- KABI-2213
- NSC-82867
- SKF-6455
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.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of CNS depression can be increased when Eltanolone is combined with 1,2-Benzodiazepine. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with Eltanolone. Acetophenazine The risk or severity of CNS depression can be increased when Acetophenazine is combined with Eltanolone. Agomelatine The risk or severity of CNS depression can be increased when Agomelatine is combined with Eltanolone. Alfentanil The risk or severity of CNS depression can be increased when Alfentanil is combined with Eltanolone. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Pregnane steroids
- Direct Parent
- Gluco/mineralocorticoids, progestogins and derivatives
- Alternative Parents
- 20-oxosteroids / 3-alpha-hydroxysteroids / Secondary alcohols / Ketones / Cyclic alcohols and derivatives / Organic oxides / Hydrocarbon derivatives
- Substituents
- 20-oxosteroid / 3-alpha-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Carbonyl group / Cyclic alcohol / Hydrocarbon derivative / Hydroxysteroid / Ketone
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- 3alpha-hydroxy steroid, 3-hydroxy-5beta-pregnan-20-one (CHEBI:1712) / C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030175)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BXO86P3XXW
- CAS number
- 128-20-1
- InChI Key
- AURFZBICLPNKBZ-YZRLXODZSA-N
- InChI
- InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
- IUPAC Name
- 1-[(1S,2S,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one
- SMILES
- [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0062782
- PubChem Compound
- 31402
- PubChem Substance
- 347828573
- ChemSpider
- 29132
- ChEBI
- 1712
- ChEMBL
- CHEMBL210952
- ZINC
- ZINC000003800039
- PDBe Ligand
- P9N
- Wikipedia
- Pregnanolone
- PDB Entries
- 5o8f / 8bgi
Clinical Trials
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 0.00136 mg/mL ALOGPS logP 4.28 ALOGPS logP 3.99 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 18.3 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 92.91 m3·mol-1 Chemaxon Polarizability 38.36 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-1174-0292000000-fb2c0f3a1cfddb10cb08 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0uyi-0049000000-3a00754fe2dd7e2ee7c0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-c0180e3c9cfb2052787f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kyi-1975000000-6139799251f855b84ea0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0097000000-ee1f1a57d89be987e8cf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0094000000-d228d0f8ec26e8173ad2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-2920000000-49c11f6a3c5939a142f0 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]- 187.3513479 predictedDarkChem Lite v0.1.0 [M-H]- 187.7322479 predictedDarkChem Lite v0.1.0 [M-H]- 174.34512 predictedDeepCCS 1.0 (2019) [M+H]+ 188.1641479 predictedDarkChem Lite v0.1.0 [M+H]+ 189.1032479 predictedDarkChem Lite v0.1.0 [M+H]+ 176.24052 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.8617479 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.3222479 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.92354 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:53 / Updated at February 21, 2021 18:53