Also known as: 1146629-86-8, Arry-543, Varlitinib tosilate, Varlitinib tosylate [usan], Arry-543 ditosilate, Arry-334543 ditosilate

Molecular Formula

C₃₆H₃₅ClN₆O₈S₃

Molecular Weight

811.4 g/mol

InChI Key

QSUPQMGDXOHVLK-FFXKMJQXSA-N

FDA UNII

V4M8FWS152

Varlitinib Tosylate is the tosylate salt form of varlitinib, an orally bioavailable inhibitor of the epidermal growth factor receptor family with potential antineoplastic activity. Varlitinib selectively and reversibly binds to both EGFR (ErbB-1) and Her-2/neu (ErbB-2) and prevents their phosphorylation and activation, which may result in inhibition of the associated signal transduction pathways, inhibition of cellular proliferation and cell death. EGFR and Her-2 play important roles in cell proliferation and differentiation and are upregulated in various human tumor cell types. Due to the dual inhibition of both EGFR and Her-2, this agent may be therapeutically more effective than agents that inhibit EGFR or Her-2 alone.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C22H19ClN6O2S.2C7H8O3S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28);2*2-5H,1H3,(H,8,9,10)/t13-;;/m1../s1

2.1.3 InChI Key

QSUPQMGDXOHVLK-FFXKMJQXSA-N

2.1.4 Canonical SMILES

CC1COC(=N1)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=NC=CS5)Cl.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

2.1.5 Isomeric SMILES

C[C@@H]1COC(=N1)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=NC=CS5)Cl.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

V4M8FWS152

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1146629-86-8

2. Arry-543

3. Varlitinib Tosilate

4. Varlitinib Tosylate [usan]

5. Arry-543 Ditosilate

6. Arry-334543 Ditosilate

7. Ar00334543 Ditosilate

8. V4m8fws152

9. Ar00334543

10. Varlitinib Tosylate (usan)

11. Unii-v4m8fws152

12. Arry 543

13. Varlitinib Ditosylate

14. Ar 00334543

15. Arry-543 Ditosylate

16. Schembl572691

17. Chembl2105679

18. Arry-334543 Ditosylate

19. Ar00334543 Ditosylate

20. Ex-a4491

21. Mfcd20275100

22. Varlitinib Tosylate [who-dd]

23. N4-[3-chloro-4-(2-thiazolylmethoxy)phenyl]-n6-[(4r)-4,5-dihydro-4-methyl-2-oxazolyl]-4,6-quinazolinediamine Bis(4-methylbenzenesulfonate)

24. D09690

25. Ar00334543 Arry-334543 Arry-543

26. Q27291527

27. 4,6-quinazolinediamine, N4-(3-chloro-4-(2-thiazolylmethoxy)phenyl)-n6-((4r)-4,5-dihydro-4-methyl-2-oxazolyl)-, 4-methylbenzenesulfonate (1:2)

28. 4-n-(3-chloro-4-(thiazol-2-ylmethoxy)phenyl)-6-n-((4r)-4-methyl-4,5-dihydrooxazol-2- Yl)quinazoline-4,6-diamine Bis(4-methylbenzenesulfonate)

2.4 Create Date

2009-10-12

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₃₅ClN₆O₈S₃
Molecular Weight	811.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	9
Exact Mass	810.1367033 g/mol
Monoisotopic Mass	810.1367033 g/mol
Topological Polar Surface Area	247 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	866
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	3

Varlitinib Tosylate

Varlitinib Tosylate

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