NAV

Omipalisib

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

Identification

Generic Name
Omipalisib
DrugBank Accession Number
DB12703
Background

Omipalisib has been used in trials studying the treatment of CANCER, Solid Tumours, and Idiopathic Pulmonary Fibrosis.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 505.496
Monoisotopic: 505.102016535
Chemical Formula
C25H17F2N5O3S
Synonyms
  • Omipalisib
External IDs
  • GSK2126458
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Not Available
Direct Parent
Quinolines and derivatives
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Alkyl aryl ethers / Fluorobenzenes / Pyridines and derivatives / Pyridazines and derivatives / Organosulfonamides / Aryl fluorides / Aminosulfonyl compounds / Heteroaromatic compounds
show 6 more
Substituents
Alkyl aryl ether / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Ether
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1X8F5A3NA0
CAS number
1086062-66-9
InChI Key
CGBJSGAELGCMKE-UHFFFAOYSA-N
InChI
InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
IUPAC Name
2,4-difluoro-N-{2-methoxy-5-[4-(pyridazin-4-yl)quinolin-6-yl]pyridin-3-yl}benzene-1-sulfonamide
SMILES
COC1=C(NS(=O)(=O)C2=C(F)C=C(F)C=C2)C=C(C=N1)C1=CC2=C(C=CN=C2C=C1)C1=CN=NC=C1

References

General References
Not Available
PubChem Compound
25167777
PubChem Substance
347828901
ChemSpider
25027388
BindingDB
50145416
ChEBI
95093
ChEMBL
CHEMBL1236962
ZINC
ZINC000043208634
PDBe Ligand
ZIG
PDB Entries
3l08

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentIdiopathic Pulmonary Fibrosis (IPF)1
1CompletedTreatmentSolid Tumors1
1TerminatedTreatmentCancer1

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 Solubility0.00193 mg/mLALOGPS
logP3.63ALOGPS
logP3.22Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)6.58Chemaxon
pKa (Strongest Basic)4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area106.96 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity129.84 m3·mol-1Chemaxon
Polarizability48.29 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0a4i-0000090000-68c1b60908d94fcf675f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0100090000-b8eaedcbcfc3e29245dc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0102970000-6f0a816bfde207de965c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01u0-0900000000-39874fd219289a73c809
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0031900000-9e45547bee94b25c29d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-2970400000-7d4cf1113be0cc64ef2c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.33156
predicted
DeepCCS 1.0 (2019)
[M+H]+206.72713
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.63966
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:41 / Updated at February 21, 2021 18:53