GW-870086

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

Identification

Name
GW-870086
Accession Number
DB12322
Type
Small Molecule
Groups
Investigational
Description

GW870086X has been investigated for the treatment of ASTHMA.

Structure
Thumb
Synonyms
Not Available
External IDs
GW870086 / GW870086X
Categories
Not Available
UNII
O891A2A3ZU
CAS number
827319-43-7
Weight
Average: 559.651
Monoisotopic: 559.274544306
Chemical Formula
C31H39F2NO6
InChI Key
WUBKGTSFJSEIEM-NSHBDUGJSA-N
InChI
InChI=1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31+/m1/s1
IUPAC Name
cyanomethyl (1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(2,2,3,3-tetramethylcyclopropanecarbonyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1C(C)(C)C1(C)C)C(=O)OCC#N

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11376392
PubChem Substance
347828585
ChemSpider
9551309

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedOtherAsthma Bronchial1
1CompletedOtherAtopic Dermatitis (AD)1
1CompletedTreatmentAsthma Bronchial2
2CompletedTreatmentAsthma Bronchial1
2CompletedTreatmentAsthma Bronchial / Mild Asthma1
2CompletedTreatmentAsthma Bronchial / Mild Asthma / Moderate Asthma1
2CompletedTreatmentAtopic Dermatitis (AD)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 Solubility0.0084 mg/mLALOGPS
logP4.65ALOGPS
logP3.91ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.56ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area113.69 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity141.49 m3·mol-1ChemAxon
Polarizability57.69 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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/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 steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Steroid esters
Direct Parent
Steroid esters
Alternative Parents
Androgens and derivatives / 11-beta-hydroxysteroids / 3-oxo delta-1,4-steroids / Halogenated steroids / Delta-1,4-steroids / Cyclopropanecarboxylic acids and derivatives / Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acid esters / Cyclic alcohols and derivatives
show 8 more
Substituents
Steroid ester / Androgen-skeleton / Androstane-skeleton / 3-oxo-delta-1,4-steroid / 3-oxosteroid / 11-hydroxysteroid / 11-beta-hydroxysteroid / Oxosteroid / 9-halo-steroid / 6-halo-steroid
show 29 more
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:57 / Updated on August 02, 2018 06:37