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PI3Kα-IN-22

CAT: 0804-HY-161373Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-161373Size:1 Each
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Description
PI3Kα-IN-22 (Compound 17) is an orally active, potent and selective inhibitor of PI3KαH1047R, with an IC50 of 1 nM for pAKT T47D AlphaLISA. PI3Kα-IN-22 can induce tumor regressions in the HCC1954 tumor model in mice[1].
CAS Number
2925030-26-6
UNSPSC
12352005
Target
PI3K
Type
Reference compound
Related Pathways
PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pi3kα-in-22.html
Solubility
10 mM in DMSO
Smiles
CC(C=C([C@H](NC1=CC=CC=C1C(O)=O)C)C2=NC(N3CCC(F)(F)CC3)=C4C#N)=CN2C4=O
Molecular Formula
C24H23F2N5O3
Molecular Weight
467.47
References & Citations
[1]Ketcham JM, et al. Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3Kα Mutant Protein. J Med Chem. 2024 Mar 28;67 (6) :4936-4949.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PI3K|A-IN-22
CAS Number2925030-26-6
PubChem CID168255584
IUPAC Name2-[[(1R)-1-[3-cyano-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
Molecular FormulaC24H23F2N5O3
Molecular Weight467.5
XLogP3.4
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity1060
SMILES
CC1=CN2C(=NC(=C(C2=O)C#N)N3CCC(CC3)(F)F)C(=C1)[C@@H](C)NC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C24H23F2N5O3/c1-14-11-17(15(2)28-19-6-4-3-5-16(19)23(33)34)21-29-20(18(12-27)22(32)31(21)13-14)30-9-7-24(25,26)8-10-30/h3-6,11,13,15,28H,7-10H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKey
OIVDIJHGKFXNJF-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of PI3K|A-IN-22
CAS: 2925030-26-6
CID: 168255584
Formula: C24H23F2N5O3
MW: 467.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass467.17689594
Monoisotopic Mass467.17689594
Topological Polar Surface Area109 Ų
Heavy Atom Count34
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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