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TYM-3-98

CAT: 0957-E4765-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E4765-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TYM-3-98 is a selective inhibitor of PI3Kδ with an IC50 of 7.1 nM. It blocks the PI3Kδ/AKT signaling pathway, induces apoptosis in B-cell lymphomas, and effectively suppresses xenograft tumor growth in vivo.
CAS Number
2820244-59-3
Target
PI3K
Activity
PI3K/Akt/mTOR
Molecular Formula
C28H23ClFN7O3S

Chemical Information

1-[1-[6-Chloro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CAS Number2820244-59-3
PubChem CID164520914
IUPAC Name1-[1-[6-chloro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Molecular FormulaC28H23ClFN7O3S
Molecular Weight592.0
XLogP4.8
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity1030
SMILES
CC(C1=NN(C2=C1C=CC(=C2)Cl)C3=CC(=CC=C3)S(=O)(=O)C)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC)F)N
InChI
InChI=1S/C28H23ClFN7O3S/c1-15(36-28-24(27(31)32-14-33-28)26(35-36)16-7-10-23(40-2)21(30)11-16)25-20-9-8-17(29)12-22(20)37(34-25)18-5-4-6-19(13-18)41(3,38)39/h4-15H,1-3H3,(H2,31,32,33)
InChIKey
NKLIITQXKFRLOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[1-[6-Chloro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CAS: 2820244-59-3
CID: 164520914
Formula: C28H23ClFN7O3S
MW: 592.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.0
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass591.1255647
Monoisotopic Mass591.1255647
Topological Polar Surface Area139 Ų
Heavy Atom Count41
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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