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CH-5132799 Mesylate

CAT: 0013-GTR19242249-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242249-01Size:10 mg
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Description
CH5132799 (PA-799) is a potent and orally active PI3Kα inhibitor (IC50=0.014 μM) with specific activity against class I PI3K and mutant isoforms. It demonstrates robust antiproliferative effects in vitro and induces significant tumor regression in vivo, particularly in models with PIK3CA mutations or activated PI3K pathway signaling.
CAS Number
2242053-82-1
Smiles
O=S (=O) (O) C.O=S (=O) (N1C2=NC (=NC (C3=CN=C (N=C3) N) =C2CC1) N4CCOCC4) C
Molecular Formula
C16H23N7O6S2
Molecular Weight
473.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CH-5132799 Mesylate
CAS Number2242053-82-1
PubChem CID137331887
IUPAC Namemethanesulfonic acid;5-(7-methylsulfonyl-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
Molecular FormulaC16H23N7O6S2
Molecular Weight473.5
Topological Polar Surface Area199
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity679
SMILES
CS(=O)(=O)N1CCC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(N=C4)N.CS(=O)(=O)O
InChI
InChI=1S/C15H19N7O3S.CH4O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21;1-5(2,3)4/h8-9H,2-7H2,1H3,(H2,16,17,18);1H3,(H,2,3,4)
InChIKey
QASDCQIMDVXWHK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CH-5132799 Mesylate
CAS: 2242053-82-1
CID: 137331887
Formula: C16H23N7O6S2
MW: 473.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Exact Mass473.11512383
Monoisotopic Mass473.11512383
Topological Polar Surface Area199 Ų
Heavy Atom Count31
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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