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PI3Kα-IN-13

CAT: 0804-HY-156018Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-156018Size:1 Each
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Description
PI3Kα-IN-13 (Compound 18a) is a PI3Kα inhibitor (IC50: 2.5 nM) . PI3Kα-IN-13 induces tumor cell apoptosis. PI3Kα-IN-13 inhibits cancer cell proliferation with IC50s of 0.75 μM (MCF-7), 3.79 μM (HCT-116), 13.71 μM (MDA-MB-231), 9.85 μM (SW620), respectively. PI3Kα-IN-13 inhibits tumor cell colony formation, migration and invasion[1].
CAS Number
2955529-67-4
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-13.html
Solubility
10 mM in DMSO
Smiles
NC1=NC2=CC(C3=CC=C4N=CC(N5C[C@H](OCCO6)[C@H]6C5)=NC4=C3)=CC=C2O1
Molecular Formula
C21H19N5O3
Molecular Weight
389.41
References & Citations
[1]Zheng XM, et al. Design, synthesis and bioevaluation of PI3Kα-selective inhibitors as potential colorectal cancer drugs. Eur J Med Chem. 2023 Nov 15;260:115754.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PI3Kα

Chemical Information

5-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CAS Number2955529-67-4
PubChem CID168510611
IUPAC Name5-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
Molecular FormulaC21H19N5O3
Molecular Weight389.4
XLogP2.2
Topological Polar Surface Area99.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity583
SMILES
C1CO[C@H]2CN(C[C@H]2O1)C3=CN=C4C=CC(=CC4=N3)C5=CC6=C(C=C5)OC(=N6)N
InChI
InChI=1S/C21H19N5O3/c22-21-25-16-8-13(2-4-17(16)29-21)12-1-3-14-15(7-12)24-20(9-23-14)26-10-18-19(11-26)28-6-5-27-18/h1-4,7-9,18-19H,5-6,10-11H2,(H2,22,25)/t18-,19+
InChIKey
SPYYQFSRIJDCSR-KDURUIRLSA-N
Chemical Structure
2D Structure
2D structure of 5-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CAS: 2955529-67-4
CID: 168510611
Formula: C21H19N5O3
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass389.14878949
Monoisotopic Mass389.14878949
Topological Polar Surface Area99.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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