General Information of the Compound
Compound ID
CP0017744
Compound Name
GSK2126458
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Synonyms
1086062-66-9
1X8F5A3NA0
2,4-Difluoro-N-[2-methoxy-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide
2,4-difluoro-N-(2-methoxy-5-(4-(pyridazin-4-yl)quinolin-6-yl)pyridin-3-yl)benzenesulfonamide
2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide
C25H17F2N5O3S
GSK 2126458
GSK-2126458
GSK2126458
Omipalisib
Omipalisib (GSK2126458, GSK458)
Omipalisib [USAN:INN]
UNII-1X8F5A3NA0
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Structure
Formula
C25H17F2N5O3S
Molecular Weight
505.506
Canonical SMILES
COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccnnc3)c2c1
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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
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InChIKey
CGBJSGAELGCMKE-UHFFFAOYSA-N
CAS
1086062-66-9
Physicochemical Property
logP
4.8414
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
106.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 25167777
SID: 57273576
ChEMBL ID
CHEMBL1236962
DrugBank ID
DB12703
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.04 nM
2 IC50 = 0.3 nM
3 IC50 = 0.34 nM
4 IC50 = 0.41 nM
5 IC50 = 0.55 nM
6 IC50 = 0.63 nM
7 IC50 = 1.02 nM
8 IC50 = 1.1 nM
9 Ki = 0.019 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 = 197 nM
   TI
   LI
   LO
   TS
CL000068 A-549
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 = 26.6 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GSK2126458 )
Drug Name GSK2126458
Company GlaxoSmithKline
Indication
Lymphoma
Phase 1
Target(s)
PI3-kinase gamma (PIK3CG)
 Target Info 
Modulator