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Chemistry

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Also known as: Cyc065, 1070790-89-4, Cyc-065, Fadraciclib , cyc065, Yet2xnu791

Molecular Formula

C₂₁H₃₁N₇O

Molecular Weight

397.5 g/mol

InChI Key

DLPIYBKBHMZCJI-WBVHZDCISA-N

FDA UNII

YET2XNU791

Fadraciclib is an orally bioavailable inhibitor of cyclin dependent kinases 2, 5 and 9 (CDK2/5/9), with potential antineoplastic and chemoprotective activities. Upon oral administration, fadraciclib selectively binds to and inhibits the activity of CDK2, 5 and 9, which leads to inhibition of CDK2, 5 and 9-dependent cellular pathways, downregulation of genes involved in the pro-survival pathway, prevention of the activation of DNA double-strand break repair pathways, and induction of both cell cycle arrest and apoptosis. This inhibits the proliferation of CDK2/5/9-overexpressing tumor cells. In addition, CYC065 protects hematopoietic stem and progenitor cells (HSPCs), prevents myelosuppression, and preserves the function of the bone marrow. CDKs are serine/threonine kinases involved in the regulation of the cell cycle and may be overexpressed in certain cancer cell types; they play key roles in tumor cell proliferation, the regulation of transcription, and DNA damage repair.

1 2D Structure

Fadraciclib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

2.1.2 InChI

InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1

2.1.3 InChI Key

DLPIYBKBHMZCJI-WBVHZDCISA-N

2.1.4 Canonical SMILES

CCC(C(C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C

2.1.5 Isomeric SMILES

CC[C@@H]([C@@H](C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C

2.2 Other Identifiers

2.2.1 UNII

YET2XNU791

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyc065

2.3.2 Depositor-Supplied Synonyms

1. Cyc065

2. 1070790-89-4

3. Cyc-065

4. Fadraciclib

5. Cyc065

6. Yet2xnu791

7. (2r,3s)-3-((6-(((4,6-dimethylpyridin-3-yl)methyl)amino)-9-isopropyl-9h-purin-2-yl)amino)pentan-2-ol

8. 1070790-89-4 (free Base)

9. (2r,3s)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

10. 2-pentanol, 3-((6-(((4,6-dimethyl-3-pyridinyl)methyl)amino)-9-(1-methylethyl)-9h-purin-2-yl)amino)-, (2r,3s)-

11. Cyc065 Free Base

12. Cyc-065 Free Base

13. Fadraciclib [inn]

14. Unii-yet2xnu791

15. Fadraciclib [who-dd]

16. Chembl3655762

17. Schembl13300946

18. Gtpl10461

19. Bdbm106950

20. Bcp19571

21. Ex-a2830

22. Nsc806387

23. Cs-7615

24. Db15425

25. Nsc-806387

26. Ac-31595

27. Bc175840

28. Hy-101212

29. Us8592581, 1

30. A903453

2.4 Create Date

2008-10-27

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₁N₇O
Molecular Weight	397.5 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	397.25900864 g/mol
Monoisotopic Mass	397.25900864 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	507
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1