NAV

Estradiol sulfamate

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

Identification

Generic Name
Estradiol sulfamate
DrugBank Accession Number
DB06597
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 351.46
Monoisotopic: 351.150429463
Chemical Formula
C18H25NO4S
Synonyms
  • Estradiol 3-sulfamate
  • Estradiol-3-O-Sulfamate
External IDs
  • BLE-00084
  • J-995
  • J995
  • PGL-2001
  • PGL2001
  • ZK-190628
  • ZK190628
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Pharmacology

Indication

Investigated for use/treatment in endometriosis.

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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 estrane steroids. These are steroids with a structure based on the estrane skeleton.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Estrane steroids
Direct Parent
Estrane steroids
Alternative Parents
17-hydroxysteroids / Phenanthrenes and derivatives / Tetralins / Organic sulfuric acids and derivatives / Secondary alcohols / Cyclic alcohols and derivatives / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
Substituents
17-hydroxysteroid / Alcohol / Aromatic homopolycyclic compound / Benzenoid / Cyclic alcohol / Estrane-skeleton / Hydrocarbon derivative / Hydroxysteroid / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
WO55ODW08Z
CAS number
172377-52-5
InChI Key
YXYXCSOJKUAPJI-ZBRFXRBCSA-N
InChI
InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1
IUPAC Name
(1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfamate
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(N)(=O)=O)C=C3CC[C@@]21[H]

References

General References
Not Available
ChemSpider
5293543
BindingDB
50200937
ChEMBL
CHEMBL219321
ZINC
ZINC000003825544
Wikipedia
Estradiol_sulfamate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentEndometriosis1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00725 mg/mLALOGPS
logP2.8ALOGPS
logP2.7Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)10.85Chemaxon
pKa (Strongest Basic)-0.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.62 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity91.43 m3·mol-1Chemaxon
Polarizability38.21 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0029000000-5f9c11cf8b88d1366432
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1009000000-2db11dcd21f83145e226
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-2591000000-2e00cff740ffe50bef99
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-7009000000-458a29051d195fd23f91
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-1901000000-9fe34ad9f1e34e88b877
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-8892000000-ebaae9b1daa13745b12d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at March 19, 2008 16:39 / Updated at June 12, 2020 16:52