NAV

S-777469

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

Identification

Generic Name
S-777469
DrugBank Accession Number
DB16321
Background

S-777469 is under investigation in clinical trial NCT00703573 (A Randomized, Double-blind Study to Evaluate the Safety and Efficacy of 2 Doses of S-777469 in Patients With Atopic Dermatitis).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 414.477
Monoisotopic: 414.19548552
Chemical Formula
C23H27FN2O4
Synonyms
Not Available
External IDs
  • S-777469
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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
TargetActionsOrganism
UCannabinoid receptor 2
agonist
Humans
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
88NI79737I
CAS number
885496-53-7
InChI Key
JIYXOJFSPOFZPY-UHFFFAOYSA-N
InChI
InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)
IUPAC Name
1-{6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-1,2-dihydropyridine-3-amido}cyclohexane-1-carboxylic acid
SMILES
CCC1=C(C)C=C(C(=O)NC2(CCCCC2)C(O)=O)C(=O)N1CC1=CC=C(F)C=C1

References

General References
Not Available
ChemSpider
28531284
BindingDB
50380892
ChEMBL
CHEMBL2019090
ZINC
ZINC000084634040
Wikipedia
S-777,469

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAtopic Dermatitis1
1, 2CompletedTreatmentAtopic Dermatitis1

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 Solubility0.013 mg/mLALOGPS
logP3.25ALOGPS
logP3.59Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.73Chemaxon
pKa (Strongest Basic)-0.47Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area86.71 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity112.33 m3·mol-1Chemaxon
Polarizability43.32 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0a4i-0901100000-783c80239042a6ec711f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-1090000000-1339fb604c8fadbde000
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1912000000-9ef490eb4f97636e6043
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06di-3398000000-00f15c394ec72a68a3e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9400000000-6943c4f34968584f02ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-4941000000-2ff0dc9556ae4dbd23b5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Cannabinoid receptor 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Agonist
General Function
Cannabinoid receptor activity
Specific Function
Heterotrimeric G protein-coupled receptor for endocannabinoid 2-arachidonoylglycerol mediating inhibition of adenylate cyclase. May function in inflammatory response, nociceptive transmission and b...
Gene Name
CNR2
Uniprot ID
P34972
Uniprot Name
Cannabinoid receptor 2
Molecular Weight
39680.275 Da
References
  1. Sekiguchi K, Kanazu T, Takeuchi M, Hasegawa H, Yamaguchi Y: Non-clinical evaluation of the metabolism, pharmacokinetics and excretion of S-777469, a new cannabinoid receptor 2 selective agonist. Xenobiotica. 2014 Jan;44(1):48-58. doi: 10.3109/00498254.2013.805853. Epub 2013 Jun 13. [Article]

Drug created at December 15, 2020 20:02 / Updated at May 01, 2022 20:14