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Zandelisib hydrochloride

CAT: 0931-T210993-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T210993-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2839515-65-8
Target
PI3K, Akt
Related Pathways
PI3K/Akt/mTOR signaling, Cytoskeletal Signaling
Bioactivity
Zandelisib (ME-401) hydrochloride is a selective, orally active, non-covalent PI3Kδ inhibitor. It effectively and persistently inhibits AKT phosphorylation and downstream signaling pathways. Zandelisib hydrochloride is utilized in research on malignant tumors such as relapsed/refractory B-cell lymphoma.
Smiles
Cl.FC(F)C1=NC=2C=CC=CC2N1C3=NC(=NC(=N3)N4CCOCC4)NC(C)(C)CC=5C=CC=CC5C6CCN(C)CC6
Molecular Formula
C31H39ClF2N8O
Molecular Weight
613.14
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[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;hydrochloride
CAS Number2839515-65-8
PubChem CID178203341
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;hydrochloride
Molecular FormulaC31H39ClF2N8O
Molecular Weight613.1
Topological Polar Surface Area84.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity855
SMILES
CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5C(F)F.Cl
InChI
InChI=1S/C31H38F2N8O.ClH/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);1H
InChIKey
DVSXDYXDQCXXEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[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;hydrochloride
CAS: 2839515-65-8
CID: 178203341
Formula: C31H39ClF2N8O
MW: 613.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass612.2903419
Monoisotopic Mass612.2903419
Topological Polar Surface Area84.2 Ų
Heavy Atom Count43
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 Count2
Compound Is CanonicalizedYes

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