GW-870086

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

Identification

Generic Name
GW-870086
DrugBank Accession Number
DB12322
Background

GW870086X has been investigated for the treatment of ASTHMA.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 559.651
Monoisotopic: 559.274544306
Chemical Formula
C31H39F2NO6
Synonyms
Not Available
External IDs
  • GW870086
  • GW870086X

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 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
11-beta-hydroxysteroid / 11-hydroxysteroid / 3-oxo-delta-1,4-steroid / 3-oxosteroid / 6-halo-steroid / 9-halo-steroid / Alcohol / Aliphatic homopolycyclic compound / Alkyl fluoride / Alkyl halide
show 29 more
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
O891A2A3ZU
CAS number
827319-43-7
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAsthma3
2CompletedTreatmentAtopic Dermatitis1
1CompletedOtherAsthma1
1CompletedOtherAtopic Dermatitis1
1CompletedTreatmentAsthma2

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/MSsplash10-0ikc-0000190000-9d1b6b740229edb37fd6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900030000-77c77bd76d6c547ba861
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052g-5902010000-07cf9664602effa233c9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-4106590000-789174e606244c0559a0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-6600940000-a9efb8457d97955ae935
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03g0-6903540000-ed6ed592b2b7c21caaa4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-223.48499
predicted
DeepCCS 1.0 (2019)
[M+H]+225.35307
predicted
DeepCCS 1.0 (2019)
[M+Na]+231.31554
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:57 / Updated at June 12, 2020 16:53