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Also known as: 1000023-04-0, Voruciclib [inn], P1446a-05, W66xp666am, 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one, Chembl3905910

Molecular Formula

C₂₂H₁₉ClF₃NO₅

Molecular Weight

469.8 g/mol

InChI Key

MRPGRAKIAJJGMM-OCCSQVGLSA-N

FDA UNII

W66XP666AM

Voruciclib is a cyclin-dependent kinase (CDK) inhibitor with potential antineoplastic activity. Upon administration, voruciclib selectively inhibits cyclin-dependent kinase 4 (CDK4) and 6 (CDK6). This inhibits retinoblastoma (Rb) protein phosphorylation early in the G1 phase, which 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 cell cycle progression.

1 2D Structure

Voruciclib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

2.1.2 InChI

InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1

2.1.3 InChI Key

MRPGRAKIAJJGMM-OCCSQVGLSA-N

2.1.4 Canonical SMILES

CN1CCC(C1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=C(C=C(C=C4)C(F)(F)F)Cl)O)O

2.1.5 Isomeric SMILES

CN1CC[C@H]([C@@H]1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=C(C=C(C=C4)C(F)(F)F)Cl)O)O

2.2 Other Identifiers

2.2.1 UNII

W66XP666AM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(2-chloro-4-(trifluoromethyl) Phenyl)-5, 7-dihydroxy-8-((2r, 3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4h-1-benzopyran-4-one

2.3.2 Depositor-Supplied Synonyms

1. 1000023-04-0

2. Voruciclib [inn]

3. P1446a-05

4. W66xp666am

5. 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

6. Chembl3905910

7. 2-(2-chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2r,3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4h-1-benzopyran-4-one

8. 4h-1-benzopyran-4-one, 2-(2-chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2r,3s)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl)-

9. Unii-w66xp666am

10. Voruciclib [who-dd]

11. Gtpl9923

12. Schembl3108205

13. Ex-a1056

14. Bdbm50193104

15. Nsc784284

16. P1446a

17. Db15157

18. Nsc-784284

19. Ncgc00387877-01

20. Ac-31553

21. As-82346

22. Hy-12422

23. Cs-0011273

24. Q27292377

25. 2-(2-chloro-4-(trifluoromethyl)phenyl)-5,7-dihydroxy-8-((2r,3s)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl)-4h-chromen-4-one

26. 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2r,3s)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-4h-1-benzopyran-4-one

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₉ClF₃NO₅
Molecular Weight	469.8 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	469.0903849 g/mol
Monoisotopic Mass	469.0903849 g/mol
Topological Polar Surface Area	90.2 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	750
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Protein Kinase Inhibitors

Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)

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