NAV

GSK-2879552

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

Identification

Generic Name
GSK-2879552
DrugBank Accession Number
DB16895
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 364.489
Monoisotopic: 364.21507815
Chemical Formula
C23H28N2O2
Synonyms
  • GSK2879552
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
GSK-2879552 dihydrochlorideNot Available1902123-72-1QEKGSBZKRLHQSZ-VSIGASKDSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
GT77Z6Y09Z
CAS number
1401966-69-5
InChI Key
LRULVYSBRWUVGR-FCHUYYIVSA-N
InChI
InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
IUPAC Name
4-{[4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}benzoic acid
SMILES
OC(=O)C1=CC=C(CN2CCC(CN[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)C=C1

References

General References
Not Available
ChemSpider
35308350
BindingDB
50158869
ChEBI
176334
ChEMBL
CHEMBL3786182
ZINC
ZINC000147144800

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentAcute Myeloid Leukemia1
1TerminatedTreatmentSmall Cell Carcinoma1
1, 2TerminatedTreatmentMyelodysplastic Syndrome1

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 Solubility0.00221 mg/mLALOGPS
logP2.52ALOGPS
logP0.93Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.64Chemaxon
pKa (Strongest Basic)10.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area52.57 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity108.61 m3·mol-1Chemaxon
Polarizability42.73 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-014i-0009000000-3062a883494254d33c13
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-a70f8de274384e9c2f04
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0129000000-fdc0c86144422589ff93
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-0009000000-a337dd5098280fb36bf3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4951000000-ef684cd009d35327e62c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02dj-2759000000-03d3358738d9ff847a92
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at July 28, 2022 21:48 / Updated at February 16, 2023 16:06