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PI3K-IN-31

CAT: 0804-HY-143403-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-143403-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PI3K-IN-31 (Compound 6b) is a potent PI3K inhibitor with IC50s of 3.7 nM, 74 nM, 14.6 nM, and 9.9 nM for PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ, respectively. PI3K-IN-31 has anticancer effects[1].
CAS Number
1359956-12-9
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/pi3k-in-31.html
Purity
99.33
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
FC(C1=NC2=CC=CC=C2N1C3=NC(N4CCOCC4)=NC(N(CCO)CCO)=N3)F
Molecular Formula
C19H23F2N7O3
Molecular Weight
435.43
References & Citations
[1]Marcian E Van Dort, et al. Structural effects of morpholine replacement in ZSTK474 on Class I PI3K isoform inhibition: Development of novel MEK/PI3K bifunctional inhibitors. Eur J Med Chem. 2022 Feb 5;229:113996.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PI3Kα; PI3Kβ; PI3Kγ; PI3Kδ

Chemical Information

PI3K-IN-31
CAS Number1359956-12-9
PubChem CID89627797
IUPAC Name2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethanol
Molecular FormulaC19H23F2N7O3
Molecular Weight435.4
XLogP1.3
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity555
SMILES
C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)N(CCO)CCO
InChI
InChI=1S/C19H23F2N7O3/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26(5-9-29)6-10-30)23-18(25-19)27-7-11-31-12-8-27/h1-4,15,29-30H,5-12H2
InChIKey
DUFOKEKRNQSOSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PI3K-IN-31
CAS: 1359956-12-9
CID: 89627797
Formula: C19H23F2N7O3
MW: 435.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.4
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass435.18304395
Monoisotopic Mass435.18304395
Topological Polar Surface Area113 Ų
Heavy Atom Count31
Formal Charge0
Complexity555
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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