NAV

Nemiralisib

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

Identification

Generic Name
Nemiralisib
DrugBank Accession Number
DB16253
Background

Nemiralisib is under investigation in clinical trial NCT03345407 (Dose Finding Study of Nemiralisib (GSK2269557) in Subjects With an Acute Moderate or Severe Exacerbation of Chronic Obstructive Pulmonary Disease (COPD)).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 440.551
Monoisotopic: 440.232459546
Chemical Formula
C26H28N6O
Synonyms
  • Nemiralisib
External IDs
  • GSK-2269557 FREE BASE
  • GSK-2269557A
  • GSK2269557A
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
OEP8JJ3OZR
CAS number
1254036-71-9
InChI Key
MCIDWGZGWVSZMK-UHFFFAOYSA-N
InChI
InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
IUPAC Name
6-(1H-indol-4-yl)-4-(5-{[4-(propan-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-2-yl)-1H-indazole
SMILES
CC(C)N1CCN(CC2=CN=C(O2)C2=CC(=CC3=C2C=NN3)C2=CC=CC3=C2C=CN3)CC1

References

General References
Not Available
ChemSpider
28651123
BindingDB
50004529
ChEMBL
CHEMBL2216859
ZINC
ZINC000095564436
PDBe Ligand
VVX
PDB Entries
5ae8

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentActivated PI3 kinase delta syndrome1
2TerminatedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
1CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)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 Solubility0.0571 mg/mLALOGPS
logP3.79ALOGPS
logP3.49Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.32Chemaxon
pKa (Strongest Basic)7.82Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.98 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity141.74 m3·mol-1Chemaxon
Polarizability50.16 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
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/MSsplash10-0006-0001900000-dea9a2c7ea71ac7d7015
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-55a31b41aac7a5922fa8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0102900000-c58361288e0b7093a0a7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0002900000-331d36bcdc07881dfb32
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01sl-2029100000-db97ff8db1691507e674
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fkd-0209200000-5109f03aaa1535a8bef2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:17 / Updated at February 21, 2021 18:55