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Also known as: Valemetostat tosylayte, 1809336-93-3, Valemetostat (tosylate), 6n79i7x5ii, 1809336-93-3 (tosylate), Valemetostat tosilate (jan)

Molecular Formula

C₃₃H₄₂ClN₃O₇S

Molecular Weight

660.2 g/mol

InChI Key

JSBKGJUYSLVFPF-RRKMXGHKSA-N

FDA UNII

6N79I7X5II

Valemetostat Tosylate is the tosylate form of valemetostat, an orally available selective inhibitor of the histone lysine methyltransferases enhancer of zeste homolog 1 (EZH1) and 2 (EZH2), with potential antineoplastic activity. Upon oral administration, valemetostat selectively inhibits the activity of both wild-type and mutated forms of EZH1 and EZH2. Inhibition of EZH1/2 specifically prevents the methylation of lysine 27 on histone H3 (H3K27). This decrease in histone methylation alters gene expression patterns associated with cancer pathways, enhances transcription of certain target genes, and results in decreased proliferation of EZH1/2-expressing cancer cells. EZH1/2, histone lysine methyltransferase (HMT) class enzymes and catalytic subunits of the polycomb repressive complex 2 (PRC2), are overexpressed or mutated in a variety of cancer cells and play key roles in tumor cell proliferation, progression, stem cell self-renewal and migration.

1 2D Structure

Valemetostat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C26H34ClN3O4.C7H8O3S/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);2-5H,1H3,(H,8,9,10)/t17?,18?,26-;/m1./s1

2.1.3 InChI Key

JSBKGJUYSLVFPF-RRKMXGHKSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)OC(O3)(C)C4CCC(CC4)N(C)C)Cl)C

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)O[C@@](O3)(C)C4CCC(CC4)N(C)C)Cl)C

2.2 Other Identifiers

2.2.1 UNII

6N79I7X5II

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Valemetostat Tosylayte

2. 1809336-93-3

3. Valemetostat (tosylate)

4. 6n79i7x5ii

5. 1809336-93-3 (tosylate)

6. Valemetostat Tosilate (jan)

7. Valemetostat Tosilate [jan]

8. (2r)-7-chloro-2-[trans-4-(dimethylamino)cyclohexyl]-n-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide Tosylate

9. 1,3-benzodioxole-5-carboxamide, 7-chloro-n-((1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl)-2-(trans-4-(dimethylamino)cyclohexyl)-2,4-dimethyl-, (2r)-, Compd. With 4-methylbenzenesulfonate (1:1)

10. Ds-3201 Tosylate

11. Valemetostat Tosilate

12. Unii-6n79i7x5ii

13. Chembl4594405

14. Schembl18393873

15. Hy-109108a

16. Cs-0101884

17. D11662

18. (2r)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-n-[(4,6-dimethyl-2-oxo-1h-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;4-methylbenzenesulfonic Acid

19. (r)-7-chloro-n-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4r)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide 4-methylbenzenesulfonate

20. (r)-7-chloro-n-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1r,4r)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxamide4-methylbenzenesulfonate

2.4 Create Date

2017-04-22

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₄₂ClN₃O₇S
Molecular Weight	660.2 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	659.2431996 g/mol
Monoisotopic Mass	659.2431996 g/mol
Topological Polar Surface Area	143 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2