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Chemistry

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Also known as: 1401436-95-0, Zandelisib [inn], Zandelisib [usan], Pwt143, Acc-524, Pwt-143

Molecular Formula

C₃₁H₃₈F₂N₈O

Molecular Weight

576.7 g/mol

InChI Key

WPFUFWIHMYZXSF-UHFFFAOYSA-N

FDA UNII

8Z28M5SX0X

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.

1 2D Structure

Zandelisib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 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)

2.1.3 InChI Key

WPFUFWIHMYZXSF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5C(F)F

2.2 Other Identifiers

2.2.1 UNII

8Z28M5SX0X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1401436-95-0

2. Zandelisib [inn]

3. Zandelisib [usan]

4. Pwt143

5. Acc-524

6. Pwt-143

7. Pw-143

8. 8z28m5sx0x

9. 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

10. 1,3,5-triazin-2-amine, 4-(2-(difluoromethyl)-1h-benzimidazol-1-yl)-n-(1,1-dimethyl-2-(2-(1-methyl-4-piperidinyl)phenyl)ethyl)-6-(4-morpholinyl)-

11. 1,3,5-triazin-2-amine, 4-[2-(difluoromethyl)-1h-benzimidazol-1-yl]-n-[1,1-dimethyl-2-[2-(1-methyl-4-piperidinyl)phenyl]ethyl]-6-(4-morpholinyl)-

12. 4-(2-(difluoromethyl)benzimidazol-1-yl)-n-(1,1-dimethyl-2-(2-(1-methyl-4-piperidyl)phenyl)ethyl)-6-morpholino-1,3,5-triazin-2-amine

13. Zandelisib [jan]

14. Unii-8z28m5sx0x

15. Zandelisib [who-dd]

16. Chembl4650214

17. Schembl12936730

18. Gtpl10627

19. Ex-a5471

20. Me-401; Pwt-143

21. Who 11202

22. Zinc148868634

23. At32468

24. Ac-35708

25. Example 51 [wo2012135160a1]

26. Hy-109198

27. Cs-0119144

28. A35 [wo2012135160a1]

2.4 Create Date

2012-11-19

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₈F₂N₈O
Molecular Weight	576.7 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	576.31366419 g/mol
Monoisotopic Mass	576.31366419 g/mol
Topological Polar Surface Area	84.2 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	855
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1