NAV

GSK-424887

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

Identification

Generic Name
GSK-424887
DrugBank Accession Number
DB12219
Background

Gsk424887 has been used in trials studying the basic science and treatment of Depressive Disorder and Anxiety Disorder.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 453.0
Monoisotopic: 452.2030695
Chemical Formula
C27H30ClFN2O
Synonyms
Not Available
External IDs
  • GSK424887
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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
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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Chloronaphthalenes / Fluorobenzenes / Aralkylamines / Aryl fluorides / Aryl chlorides / Tertiary carboxylic acid amides / Trialkylamines / Amino acids and derivatives / Azacyclic compounds / Organofluorides
show 4 more
Substituents
Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carbonyl group
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
IYI99KCF2T
CAS number
Not Available
InChI Key
DRXBWLBZWAJIEF-IBGZPJMESA-N
InChI
InChI=1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t19-/m0/s1
IUPAC Name
N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide
SMILES
C[C@H](N(C)C(=O)CC1(CCN(C)CC1)C1=CC=C(F)C=C1)C1=C2C=CC=CC2=CC(Cl)=C1

References

General References
Not Available
PubChem Compound
76958276
PubChem Substance
347828498
ChemSpider
32699912

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceDepressive Disorder and Anxiety Disorders1
1CompletedTreatmentDepressive Disorder and Anxiety Disorders1

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 Solubility0.000331 mg/mLALOGPS
logP5.81ALOGPS
logP5.4Chemaxon
logS-6.1ALOGPS
pKa (Strongest Basic)8.54Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area23.55 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity129.63 m3·mol-1Chemaxon
Polarizability48.63 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-0udi-0040900000-b07c50d95b66ebeed8de
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-1010900000-c7d5281cfec807ae5ebf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-1761900000-6525b20a71335ad94fa8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010100000-5e35c1a5beeacd0f7817
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zgi-0910100000-310a3f613b48287e2ae2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9840300000-2421d4b9083bbc8286ba
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.22322
predicted
DeepCCS 1.0 (2019)
[M+H]+207.58122
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.1463
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:38 / Updated at June 12, 2020 16:53