Sepranolone
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Sepranolone
- DrugBank Accession Number
- DB12972
- Background
Sepranolone has been investigated for the treatment of Premenstrual Dysphoric Disorder.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 318.4935
Monoisotopic: 318.255880332 - Chemical Formula
- C21H34O2
- Synonyms
- Sepranolone
- External IDs
- NSC-97078
- U-0949
- UC-1010
- UC1010
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 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-beta-hydroxysteroids / Secondary alcohols / Ketones / Cyclic alcohols and derivatives / Organic oxides / Hydrocarbon derivatives
- Substituents
- 20-oxosteroid / 3-beta-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Carbonyl group / Cyclic alcohol / Hydrocarbon derivative / Hydroxysteroid / Ketone
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- 3-hydroxy-5alpha-pregnan-20-one (CHEBI:11909) / C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030173)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3P8Z6V53MU
- CAS number
- 516-55-2
- InChI Key
- AURFZBICLPNKBZ-FZCSVUEKSA-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+/m0/s1
- IUPAC Name
- 1-[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-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
- HMDB0001455
- KEGG Compound
- C15484
- PubChem Compound
- 92787
- PubChem Substance
- 347829112
- ChemSpider
- 83761
- BindingDB
- 50388495
- ChEBI
- 11909
- ChEMBL
- CHEMBL2057301
- ZINC
- ZINC000003833954
- Wikipedia
- Isopregnanolone
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Prevention Migraine;Menstrual 1 2 Completed Treatment Gilles de la Tourette's Syndrome / Tourette Syndrome in Adolescence 1 2 Completed Treatment Premenstrual Dysphoric Disorder (PMDD) 1 1, 2 Completed Treatment Premenstrual Dysphoric Disorder (PMDD) 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 0.00136 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 38.66 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 - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kyi-1975000000-6139799251f855b84ea0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-c0180e3c9cfb2052787f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0097000000-ee1f1a57d89be987e8cf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-2920000000-49c11f6a3c5939a142f0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0094000000-d228d0f8ec26e8173ad2 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]- 187.9292479 predictedDarkChem Lite v0.1.0 [M-H]- 186.7932479 predictedDarkChem Lite v0.1.0 [M-H]- 182.93794 predictedDeepCCS 1.0 (2019) [M+H]+ 189.4241479 predictedDarkChem Lite v0.1.0 [M+H]+ 188.6962479 predictedDarkChem Lite v0.1.0 [M+H]+ 184.83337 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.1147479 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.6922479 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.61131 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:42 / Updated at February 21, 2021 18:54