Sepranolone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Sepranolone
Accession Number
DB12972
Type
Small Molecule
Groups
Investigational
Description

Sepranolone has been investigated for the treatment of Premenstrual Dysphoric Disorder.

Structure
Thumb
Synonyms
Not Available
External IDs
NSC-97078 / U-0949 / UC-1010 / UC1010
Categories
UNII
3P8Z6V53MU
CAS number
516-55-2
Weight
Average: 318.4935
Monoisotopic: 318.255880332
Chemical Formula
C21H34O2
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,2S,5S,7S,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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
7-NitroindazoleThe risk or severity of adverse effects can be increased when 7-Nitroindazole is combined with Sepranolone.
AcepromazineThe risk or severity of adverse effects can be increased when Acepromazine is combined with Sepranolone.
AceprometazineThe risk or severity of adverse effects can be increased when Aceprometazine is combined with Sepranolone.
AdipiplonThe risk or severity of adverse effects can be increased when Adipiplon is combined with Sepranolone.
AgomelatineThe risk or severity of adverse effects can be increased when Agomelatine is combined with Sepranolone.
AlaproclateThe risk or severity of adverse effects can be increased when Sepranolone is combined with Alaproclate.
AlfaxaloneThe risk or severity of adverse effects can be increased when Alfaxalone is combined with Sepranolone.
AlfentanilThe risk or severity of adverse effects can be increased when Alfentanil is combined with Sepranolone.
AllopregnanoloneThe risk or severity of adverse effects can be increased when Allopregnanolone is combined with Sepranolone.
AlphacetylmethadolThe risk or severity of adverse effects can be increased when Alphacetylmethadol is combined with Sepranolone.
Food Interactions
Not Available

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
Wikipedia
Isopregnanolone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentPremenstrual Dysphoric Disorder1

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
Polarizability38.72 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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Progestogin-skeleton / 20-oxosteroid / 3-hydroxysteroid / Hydroxysteroid / 3-beta-hydroxysteroid / Oxosteroid / Cyclic alcohol / Ketone / Secondary alcohol / Organooxygen compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
3-hydroxy-5alpha-pregnan-20-one (CHEBI:11909) / C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030173)

Drug created on October 20, 2016 19:42 / Updated on August 02, 2018 06:45