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Omipalisib (GSK2126458)

CAT: 0957-S2658-01Size: 2 mgDry Ice: YesHazardous: No
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CAT#:0957-S2658-01Size:2 mg
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Description
Omipalisib (GSK2126458, GSK458) is a highly selective and potent inhibitor of p110α/β/δ/γ, mTORC1/2 with Ki of 0.019 nM/0.13 nM/0.024 nM/0.06 nM and 0.18 nM/0.3 nM in cell-free assays, respectively. Omipalisib induces autophagy. Phase 1.
CAS Number
1086062-66-9
Synonyms
GSK458
Target
MTOR
Activity
PI3K/Akt/mTOR
Molecular Formula
C25H17F2N5O3S
Storage Conditions
2 years -80 in solvent

Chemical Information

Omipalisib

Omipalisib is a member of the class of quinolines that is quinoline which is substituted by pyridazin-4-yl and 5-[(2,4-difluorobenzene-1-sulfonyl)amino]-6-methoxypyridin-3-yl groups at positions 4 and 6, respectively. It is a highly potent inhibitor of PI3K and mTOR developed by GlaxoSmithKline and was previously in human phase 1 clinical trials for the treatment of idiopathic pulmonary fibrosis and solid tumors. It has a role as a radiosensitizing agent, an autophagy inducer, an anticoronaviral agent, an antifibrotic agent, an antineoplastic agent, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and a mTOR inhibitor. It is a member of pyridines, a member of quinolines, a sulfonamide, an aromatic ether, a member of pyridazines and a difluorobenzene.

CAS Number1086062-66-9
PubChem CID25167777
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
Molecular FormulaC25H17F2N5O3S
Molecular Weight505.5
XLogP3.3
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity833
SMILES
COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F
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
InChIKey
CGBJSGAELGCMKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Omipalisib
CAS: 1086062-66-9
CID: 25167777
Formula: C25H17F2N5O3S
MW: 505.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass505.10201692
Monoisotopic Mass505.10201692
Topological Polar Surface Area115 Ų
Heavy Atom Count36
Formal Charge0
Complexity833
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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