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Synopsis

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Chemistry

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Also known as: G1t38, 1628256-23-4, G1t38 free base, Lerociclib [usan], Wbh8ay6enb, G1t-38

Molecular Formula

C₂₆H₃₄N₈O

Molecular Weight

474.6 g/mol

InChI Key

YPJRHEKCFKOVRT-UHFFFAOYSA-N

FDA UNII

WBH8AY6ENB

Lerociclib is an orally bioavailable inhibitor of cyclin-dependent kinase (CDK) types 4 (CDK4) and 6 (CDK6), with potential antineoplastic activity. Upon administration, lerociclib selectively inhibits CDK4 and CDK6, which inhibits the phosphorylation of retinoblastoma protein (Rb) early in the G1 phase, prevents CDK-mediated G1-S phase transition and leads to cell cycle arrest. This suppresses DNA replication and decreases tumor cell proliferation. CDK4 and 6 are serine/threonine kinases that are upregulated in many tumor cell types and play a key role in the regulation of both cell cycle progression from the G1-phase into the S-phase and tumor cell proliferation.

1 2D Structure

Lerociclib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

2.1.2 InChI

InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)

2.1.3 InChI Key

YPJRHEKCFKOVRT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)N1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6

2.2 Other Identifiers

2.2.1 UNII

WBH8AY6ENB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. G1t38

2. 1628256-23-4

3. G1t38 Free Base

4. Lerociclib [usan]

5. Wbh8ay6enb

6. G1t-38

7. Lerociclib (usan)

8. 4-[[5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one

9. 2'-((5-(4-isopropylpiperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydro-6'h-spiro[cyclohexane-1,9'-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one

10. 7',8'-dihydro-2'-((5-(4-(1-methylethyl)-1-piperazinyl)-2-pyridinyl)amino)spiro(cyclohexane-1,9'(6'h)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one

11. Spiro(cyclohexane-1,9'(6'h)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one, 7',8'-dihydro-2'-((5-(4-(1-methylethyl)-1-piperazinyl)-2-pyridinyl)amino)-

12. G1t38; Lerociclib

13. Unii-wbh8ay6enb

14. Lerociclib [inn]

15. Lerociclib [who-dd]

16. Chembl3904602

17. Schembl16036885

18. Gtpl10313

19. Bdbm253941

20. Example Gg [us9464092b2]

21. Bcp26063

22. Ex-a3076

23. S8568

24. Zb1560

25. Us9464092, Gg

26. Ac-36315

27. Hy-112272

28. Cs-0044656

29. D11455

30. A901869

31. G1t38; G1t-38; G1t 38; G1-t38; G1 T-38; G1 T38

32. 2'-((5-(4-(propan-2-yl)piperazin-1-yl)pyridin-2-yl)amino)-7',8'-dihydrospiro(cyclohexane-1,9'(6'h)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one

2.4 Create Date

2014-11-10

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₄N₈O
Molecular Weight	474.6 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	474.28555774 g/mol
Monoisotopic Mass	474.28555774 g/mol
Topological Polar Surface Area	91.2 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	750
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