NAV

Sepranolone

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
3D
Similar Structures
Weight
Average: 318.4935
Monoisotopic: 318.255880332
Chemical Formula
C21H34O2
Synonyms
  • Sepranolone
External IDs
  • NSC-97078
  • U-0949
  • UC-1010
  • UC1010
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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
PhaseStatusPurposeConditionsCount
2CompletedPreventionMigraine;Menstrual1
2CompletedTreatmentGilles de la Tourette's Syndrome / Tourette Syndrome in Adolescence1
2CompletedTreatmentPremenstrual Dysphoric Disorder (PMDD)1
1, 2CompletedTreatmentPremenstrual 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
PropertyValueSource
Water Solubility0.00136 mg/mLALOGPS
logP4.28ALOGPS
logP3.99Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)18.3Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity92.91 m3·mol-1Chemaxon
Polarizability38.66 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-1174-0292000000-fb2c0f3a1cfddb10cb08
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uyi-0049000000-3a00754fe2dd7e2ee7c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kyi-1975000000-6139799251f855b84ea0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-c0180e3c9cfb2052787f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0097000000-ee1f1a57d89be987e8cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-2920000000-49c11f6a3c5939a142f0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0094000000-d228d0f8ec26e8173ad2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.9292479
predicted
DarkChem Lite v0.1.0
[M-H]-186.7932479
predicted
DarkChem Lite v0.1.0
[M-H]-182.93794
predicted
DeepCCS 1.0 (2019)
[M+H]+189.4241479
predicted
DarkChem Lite v0.1.0
[M+H]+188.6962479
predicted
DarkChem Lite v0.1.0
[M+H]+184.83337
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.1147479
predicted
DarkChem Lite v0.1.0
[M+Na]+187.6922479
predicted
DarkChem Lite v0.1.0
[M+Na]+190.61131
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:42 / Updated at February 21, 2021 18:54