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PI3Kα-IN-1

CAT: 0804-HY-124647Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-124647Size:1 Each
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Description
PI3Kα-IN-1 is a PI3Kα inhibitor (IC50 IC50: 104 nM) [1].
CAS Number
2100855-80-7
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-1.html
Solubility
10 mM in DMSO
Smiles
CC(NC1=CC=C(NC(NC2=CC=C(C3=NC(N4CCOCC4)=C5C(C=CC=N5)=N3)C=C2)=O)C=C1)=O
Molecular Formula
C26H25N7O3
Molecular Weight
483.52
References & Citations
[1]Al-Ashmawy AAK, et al. Design, synthesis and SAR of new-di-substituted pyridopyrimidines as ATP-competitive dual PI3Kα/mTOR inhibitors. Bioorg Med Chem Lett. 2017 Jul 15;27 (14) :3117-3122.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PI3Kα

Chemical Information

N-(4-(3-(4-(4-Morpholinopyrido[3,2-d]pyrimidin-2-yl)phenyl)ureido)phenyl)acetamide
CAS Number2100855-80-7
PubChem CID137635885
IUPAC NameN-[4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]phenyl]acetamide
Molecular FormulaC26H25N7O3
Molecular Weight483.5
XLogP2
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity733
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C3=NC4=C(C(=N3)N5CCOCC5)N=CC=C4
InChI
InChI=1S/C26H25N7O3/c1-17(34)28-19-8-10-21(11-9-19)30-26(35)29-20-6-4-18(5-7-20)24-31-22-3-2-12-27-23(22)25(32-24)33-13-15-36-16-14-33/h2-12H,13-16H2,1H3,(H,28,34)(H2,29,30,35)
InChIKey
KKPAKKOQIQMQRC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-(3-(4-(4-Morpholinopyrido[3,2-d]pyrimidin-2-yl)phenyl)ureido)phenyl)acetamide
CAS: 2100855-80-7
CID: 137635885
Formula: C26H25N7O3
MW: 483.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.5
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass483.20188768
Monoisotopic Mass483.20188768
Topological Polar Surface Area121 Ų
Heavy Atom Count36
Formal Charge0
Complexity733
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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Alternative Products

CatalogName
T87158-01PI3Kα-IN-1
T12462-01PI3Kδ-IN-1
T1826-01PI3K-IN-1
GTR19185153-01PI3Kδ/γ-IN-1
T62948-01PI3Kβ-IN-1
GTR19205047-01PI3Kα/mTOR-IN-1
GTR19239085-01EGFR/PI3Kα-IN-1
GTR19231438-01PI3K/VEGFR2-IN-1
M33055-01PARP, PI3K-IN-1
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