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Zandelisib

CAT: 0127-BUP08765-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08765-01Size:5 mg
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CAS Number
1401436-95-0
Purity
=98%
Smiles
CN1CCC(CC1)c1ccccc1CC(C)(C)Nc1nc(nc(n1)-n1c(nc2ccccc12)C(F)F)N1CCOCC1

Chemical Information

Zandelisib

Zandelisib is an orally bioavailable inhibitor of the delta isoform of phosphatidylinositide 3-kinase (PI3K), with potential antineoplastic activity. Upon oral administration, zandelisib selectively inhibits the delta isoform of PI3K and prevents the activation of the PI3K/AKT signaling pathway. This both decreases proliferation and induces cell death in PI3K-delta-overexpressing tumor cells. PI3K-delta plays a key role in the proliferation and survival of hematologic cancer cells. The targeted inhibition of PI3K-delta is designed to preserve PI3K signaling in normal, non-neoplastic cells. PI3K, an enzyme often overexpressed in cancer cells, plays a crucial role in tumor cell regulation and survival.

CAS Number1401436-95-0
PubChem CID66571003
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
Molecular FormulaC31H38F2N8O
Molecular Weight576.7
XLogP5.7
Topological Polar Surface Area84.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity855
SMILES
CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5C(F)F
InChI
InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)
InChIKey
WPFUFWIHMYZXSF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Zandelisib
CAS: 1401436-95-0
CID: 66571003
Formula: C31H38F2N8O
MW: 576.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.7
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass576.31366419
Monoisotopic Mass576.31366419
Topological Polar Surface Area84.2 Ų
Heavy Atom Count42
Formal Charge0
Complexity855
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

Alternative Products

CatalogName
BA8740-5Zandelisib
T210993-01Zandelisib hydrochloride
HY-109198AZandelisib (hydrochloride)
AR-Z01276-01Zandelisib-13c-d3

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