Omipalisib

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

Identification

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Name
Omipalisib
Accession Number
DB12703
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
GSK2126458
Categories
UNII
1X8F5A3NA0
CAS number
1086062-66-9
Weight
Average: 505.496
Monoisotopic: 505.102016535
Chemical Formula
C25H17F2N5O3S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
25167777
PubChem Substance
347828901
ChemSpider
25027388
BindingDB
50145416
ChEBI
95093
ChEMBL
CHEMBL1236962
HET
ZIG
PDB Entries
3l08

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentIdiopathic Pulmonary Fibrosis (IPF)1
1CompletedTreatmentTumors, Solid1
1TerminatedTreatmentMalignancies1

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzenesulfonamide / Quinoline / Benzenesulfonyl group / Alkyl aryl ether / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Pyridazine
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:41 / Updated on June 04, 2019 07:41